Chemical : (2,6-Dimethylphenyl){2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
Casrn : 898783-19-2 |
MolName : (2,6-Dimethylphenyl){2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C21H26N2O |
Smiles : Cc1cccc(C)c1C(c1c(CN2CCN(C)CC2)cccc1)=O |
InChI : InChI=1S/C21H26N2O/c1-16-7-6-8-17(2)20(16)21(24)19-10-5-4-9-18(19)15-23-13-11-22(3)12-14-23/h4-10H,11-15H2,1-3H3 |
InChIK : YHSYINUUNGUDOQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7324a1e8cfd89e77 |
TotalMolweight : 322.45 |
Molweight : 322.45 |
MonoisotopicMass : 322.204513 |
CLogP : 3.1787 |
CLogS : -3.487 |
H Acceptors : 3 |
TotalSurfaceArea : 263.45 |
Relative PSA : 0.076447 |
PolarSurfaceArea : 23.55 |
Druglikeness : 8.1535 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.54167 |
Molecula Flexibility : 0.52086 |
Molecular Complexity : 0.71675 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 5 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
2 Click to Load Molecule - (2,6-Dimethylphenyl){2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
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