A1BTB
Summary
| Name: | (3S)-N~1~-(3-methylphenyl)-N~1~-[2-oxo-2-(piperidin-1-yl)ethyl]piperidine-1,3-dicarboxamide |
| Formula: | C21 H30 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 386.488 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-(3-methylphenyl)-N~1~-[2-oxo-2-(piperidin-1-yl)ethyl]piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-(3-methylphenyl)-~{N}1-(2-oxidanylidene-2-piperidin-1-yl-ethyl)piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(N(CC(=O)N1CCCCC1)c1cc(C)ccc1)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C21H30N4O3/c1-16-7-5-9-18(13-16)25(15-19(26)23-10-3-2-4-11-23)21(28)24-12-6-8-17(14-24)20(22)27/h5,7,9,13,17H,2-4,6,8,10-12,14-15H2,1H3,(H2,22,27)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | WURIVKYKRXTGMF-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[C@@H](C3)C(N)=O |
| SMILES | CACTVS | 3.385 | Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[CH](C3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[C@@H](C3)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCCC(C3)C(=O)N |
