Chemical : (2,3-Dimethylphenyl){4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
Casrn : 898783-69-2 |
MolName : (2,3-Dimethylphenyl){4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C21H26N2O |
Smiles : Cc1cccc(C(c2ccc(CN3CCN(C)CC3)cc2)=O)c1C |
InChI : InChI=1S/C21H26N2O/c1-16-5-4-6-20(17(16)2)21(24)19-9-7-18(8-10-19)15-23-13-11-22(3)12-14-23/h4-10H,11-15H2,1-3H3 |
InChIK : HICHZMKYLBHYOT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6c6e3257a7da73ca |
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 : 0.625 |
Molecula Flexibility : 0.52591 |
Molecular Complexity : 0.70898 |
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 |
|---|---|---|---|---|---|---|
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
2 Click to Load Molecule - (2,3-Dimethylphenyl){4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
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