JVO
Summary
| Name: | 2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile |
| Formula: | C21 H23 Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 398.886 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H23ClN4O2/c1-14(2)26-20-11-16(22)5-8-19(20)25-21(26)24-12-17(27)13-28-18-6-3-15(4-7-18)9-10-23/h3-8,11,14,17,27H,9,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | SYDWHCIVWIRKCC-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1c(NC[C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13 |
| SMILES | CACTVS | 3.385 | CC(C)n1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)n1c2cc(ccc2nc1NC[C@@H](COc3ccc(cc3)CC#N)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)n1c2cc(ccc2nc1NCC(COc3ccc(cc3)CC#N)O)Cl |
