T4Y
Summary
| Name: | 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one |
| Formula: | C15 H22 N2 O |
| Formal charge: | 0 |
| Formula weight: | 246.348 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2(CCCN(Cc1ccccc1C)CC2)C(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C15H22N2O/c1-13-6-3-4-7-15(13)12-16-8-5-9-17(11-10-16)14(2)18/h3-4,6-7H,5,8-12H2,1-2H3 |
| InChIKey | InChI | 1.03 | ADMDDIGRGVTLSU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCCN(CC1)Cc2ccccc2C |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCCN(CC1)Cc2ccccc2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1CN2CCCN(CC2)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1CN2CCCN(CC2)C(=O)C |
