KLR
Summary
| Name: | (2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide |
| Formula: | C20 H24 N4 O |
| Formal charge: | 0 |
| Formula weight: | 336.431 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-~{tert}-butyl-2-[[4-(2-cyanoethyl)phenyl]amino]-2-pyridin-3-yl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1 |
| InChI | InChI | 1.06 | InChI=1S/C20H24N4O/c1-20(2,3)24-19(25)18(16-7-5-13-22-14-16)23-17-10-8-15(9-11-17)6-4-12-21/h5,7-11,13-14,18,23H,4,6H2,1-3H3,(H,24,25)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | OUPPHPJHMDQSCE-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)[C@@H](Nc1ccc(CCC#N)cc1)c2cccnc2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)[CH](Nc1ccc(CCC#N)cc1)c2cccnc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)NC(=O)[C@H](c1cccnc1)Nc2ccc(cc2)CCC#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)NC(=O)C(c1cccnc1)Nc2ccc(cc2)CCC#N |
