A1BN3
Summary
| Name: | (3S)-1-({3-[(cyclopropylmethyl)(ethyl)carbamoyl]phenyl}acetyl)piperidine-3-carboxamide |
| Formula: | C21 H29 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 371.473 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-1-({3-[(cyclopropylmethyl)(ethyl)carbamoyl]phenyl}acetyl)piperidine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-1-[2-[3-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]ethanoyl]piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Cc1cccc(c1)C(=O)N(CC)CC1CC1)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C21H29N3O3/c1-2-23(13-15-8-9-15)21(27)17-6-3-5-16(11-17)12-19(25)24-10-4-7-18(14-24)20(22)26/h3,5-6,11,15,18H,2,4,7-10,12-14H2,1H3,(H2,22,26)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | ATECCQSBFXQPQB-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC1CC1)C(=O)c2cccc(CC(=O)N3CCC[C@@H](C3)C(N)=O)c2 |
| SMILES | CACTVS | 3.385 | CCN(CC1CC1)C(=O)c2cccc(CC(=O)N3CCC[CH](C3)C(N)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCN(CC1CC1)C(=O)c2cccc(c2)CC(=O)N3CCC[C@@H](C3)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCN(CC1CC1)C(=O)c2cccc(c2)CC(=O)N3CCCC(C3)C(=O)N |
