Chemical : (2,5-Dimethylphenyl){4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
Casrn : 898783-73-8 |
MolName : (2,5-Dimethylphenyl){4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C21H26N2O |
Smiles : Cc1cc(C(c2ccc(CN3CCN(C)CC3)cc2)=O)c(C)cc1 |
InChI : InChI=1S/C21H26N2O/c1-16-4-5-17(2)20(14-16)21(24)19-8-6-18(7-9-19)15-23-12-10-22(3)11-13-23/h4-9,14H,10-13,15H2,1-3H3 |
InChIK : BNAXNJZAPOEESV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1641bc3e45b63f99 |
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 : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.52591 |
Molecular Complexity : 0.70492 |
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 : 4 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
2 Click to Load Molecule - (2,5-Dimethylphenyl){4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
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