KEI
Summary
| Name: | N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide |
| Formula: | C24 H35 Cl N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 419 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(1-adamantylmethyl)-2-chloranyl-5-[3-(3-oxidanylpropylamino)propyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCCNCCCc1cc(c(Cl)cc1)C(=O)NCC12CC3CC(C1)CC(C2)C3 |
| InChI | InChI | 1.06 | InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24- |
| InChIKey | InChI | 1.06 | HSQAARMBHJCUOK-BZNJPFPYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCCNCCCc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3 |
| SMILES | CACTVS | 3.385 | OCCCNCCCc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCCNCCCO)C(=O)NCC23CC4CC(C2)CC(C4)C3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCCNCCCO)C(=O)NCC23CC4CC(C2)CC(C4)C3)Cl |
