Chemical : (2,4-Dichlorophenyl){4-[2-(diethylamino)ethoxy]phenyl}methyl hydrogen phenylcarbonimidate--hydrogen chloride (1/1)
Casrn : 42740-32-9 |
MolName : (2,4-Dichlorophenyl){4-[2-(diethylamino)ethoxy]phenyl}methyl hydrogen phenylcarbonimidate--hydrogen chloride (1/1) |
MolecularFormula : C26H28N2O3Cl2.HCl |
Smiles : CCN(CC)CCOc1ccc(C(c(ccc(Cl)c2)c2Cl)O/C(/O)=N/c2ccccc2)cc1.Cl |
InChI : InChI=1S/C26H28Cl2N2O3.ClH/c1-3-30(4-2)16-17-32-22-13-10-19(11-14-22)25(23-15-12-20(27)18-24(23)28)33-26(31)29-21-8-6-5-7-9-21;/h5-15,18,25H,3-4,16-17H2,1-2H3,(H,29,31);1H/t25-;/m0./s1 |
InChIK : IOOKPKFWLTWGQV-UQIIZPHYSA-N |
CanonicalSyTyLFy : ca009bdaf1b459b |
TotalMolweight : 523.886 |
Molweight : 487.425 |
MonoisotopicMass : 486.147697 |
CLogP : 6.1329 |
CLogS : -6.088 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 375.3 |
Relative PSA : 0.12832 |
PolarSurfaceArea : 54.29 |
Druglikeness : 7.0082 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.47288 |
Molecular Complexity : 0.80083 |
Fragments : 2 |
Non HAtoms : 33 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 11 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 11 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
2 Click to Load Molecule - (2,4-Dichlorophenyl){4-[2-(diethylamino)ethoxy]phenyl}methyl hydrogen phenylcarbonimidate--hydrogen chloride (1/1)
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