4-{[1-(Dimethylamino)-3-{2-[2-(3-fluorophenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid--hydrogen chloride (1/1)
CAS Number: 86819-21-8
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CN(C)CC(COc1c(CCc2cccc(F)c2)cccc1)OC(CCC(O)=O)=O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C23H28NO5F
Molecular Weight
417.475
Drug-likeness
-2.2956
CAS
86819-21-8
InChI key
DBBHFAJJKSSLJW-BDQAORGHSA-N
SMILES
CN(C)CC(COc1c(CCc2cccc(F)c2)cccc1)OC(CCC(O)=O)=O.Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 86819-21-8 |
| Molecule Name | 4-{[1-(Dimethylamino)-3-{2-[2-(3-fluorophenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid--hydrogen chloride (1/1) |
| Molecular Formula | HCl.C23H28NO5F |
| SMILES | CN(C)CC(COc1c(CCc2cccc(F)c2)cccc1)OC(CCC(O)=O)=O.Cl |
| InChI | InChI=1S/C23H28FNO5.ClH/c1-25(2)15-20(30-23(28)13-12-22(26)27)16-29-21-9-4-3-7-18(21)11-10-17-6-5-8-19(24)14-17;/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,26,27);1H/t20-;/m0./s1 |
| InChI Key | DBBHFAJJKSSLJW-BDQAORGHSA-N |
| CanonicalSyTyLFy | ae2c9818dbf6c57a |
| TotalMolweight | 453.936 |
| Molecular Weight | 417.475 |
| MonoisotopicMass | 417.195152 |
| CLogP | 2.0275 |
| CLogS | -3.305 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 331.1 |
| Relative PSA | 0.18946 |
| PolarSurfaceArea | 76.07 |
| Drug-likeness | -2.2956 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.56667 |
| Molecula Flexibility | 0.54334 |
| Molecular Complexity | 0.73369 |
| Fragments | 2 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 13 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |