JTI
Summary
| Name: | 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile |
| Formula: | C21 H23 Cl N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 414.885 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H23ClN4O3/c1-28-11-10-26-20-12-16(22)4-7-19(20)25-21(26)24-13-17(27)14-29-18-5-2-15(3-6-18)8-9-23/h2-7,12,17,27H,8,10-11,13-14H2,1H3,(H,24,25)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | MZCRDZUXHLAMCH-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCn1c(NC[C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13 |
| SMILES | CACTVS | 3.385 | COCCn1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COCCn1c2cc(ccc2nc1NC[C@@H](COc3ccc(cc3)CC#N)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCCn1c2cc(ccc2nc1NCC(COc3ccc(cc3)CC#N)O)Cl |
