A1BGJ
Summary
| Name: | 3-chloro-5-[(E)-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methylidene)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide |
| Formula: | C21 H26 Cl N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 403.902 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 3-chloro-5-[(E)-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methylidene)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide |
| OpenEye OEToolkits | 3.1.0.0 | 3-chloranyl-5-[(~{E})-[3-[(dimethylamino)methyl]-4-oxidanyl-phenyl]methylideneamino]-~{N}-(2-methyl-1-oxidanyl-propan-2-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc(cc(/N=C/c2ccc(O)c(CN(C)C)c2)c1)C(=O)NC(C)(C)CO |
| InChI | InChI | 1.06 | InChI=1S/C21H26ClN3O3/c1-21(2,13-26)24-20(28)15-8-17(22)10-18(9-15)23-11-14-5-6-19(27)16(7-14)12-25(3)4/h5-11,26-27H,12-13H2,1-4H3,(H,24,28)/b23-11+ |
| InChIKey | InChI | 1.06 | SVLDALLXLLTUSY-FOKLQQMPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)Cc1cc(ccc1O)C=Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO |
| SMILES | CACTVS | 3.385 | CN(C)Cc1cc(ccc1O)C=Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)/N=C/c2ccc(c(c2)CN(C)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)N=Cc2ccc(c(c2)CN(C)C)O |
