T2G
概要
| 表記: | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one |
| 組成式: | C14 H20 N2 O |
| 電荷: | 0 |
| 化学式量: | 232.321 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H20N2O/c1-12-4-3-5-14(10-12)11-15-6-8-16(9-7-15)13(2)17/h3-5,10H,6-9,11H2,1-2H3 |
| InChIKey | InChI | 1.03 | CMCBVCKQOHOWJO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cccc(C)c2 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cccc(C)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)CN2CCN(CC2)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)CN2CCN(CC2)C(=O)C |
