A1ACS
Summary
| Name: | N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea |
| Formula: | C25 H34 N4 O |
| Formal charge: | 0 |
| Formula weight: | 406.564 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea |
| OpenEye OEToolkits | 2.0.7 | 1-[(1~{S},2~{R})-2-(phenylmethyl)cyclopentyl]-3-[1-[(1~{S})-1-pyridin-4-ylethyl]piperidin-4-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(c1ccncc1)N1CCC(NC(=O)NC2CCCC2Cc2ccccc2)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C25H34N4O/c1-19(21-10-14-26-15-11-21)29-16-12-23(13-17-29)27-25(30)28-24-9-5-8-22(24)18-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,19,22-24H,5,8-9,12-13,16-18H2,1H3,(H2,27,28,30)/t19-,22+,24-/m0/s1 |
| InChIKey | InChI | 1.06 | VTYNQXSOEMAIGY-KWOQKUFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1CCC(CC1)NC(=O)N[C@H]2CCC[C@@H]2Cc3ccccc3)c4ccncc4 |
| SMILES | CACTVS | 3.385 | C[CH](N1CCC(CC1)NC(=O)N[CH]2CCC[CH]2Cc3ccccc3)c4ccncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccncc1)N2CCC(CC2)NC(=O)N[C@H]3CCC[C@@H]3Cc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccncc1)N2CCC(CC2)NC(=O)NC3CCCC3Cc4ccccc4 |
