T47
Summary
| Name: | 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one |
| Formula: | C13 H17 Cl N2 O |
| Formal charge: | 0 |
| Formula weight: | 252.74 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(CCN(C(C)=O)CC1)Cc2cccc(c2)Cl |
| InChI | InChI | 1.03 | InChI=1S/C13H17ClN2O/c1-11(17)16-7-5-15(6-8-16)10-12-3-2-4-13(14)9-12/h2-4,9H,5-8,10H2,1H3 |
| InChIKey | InChI | 1.03 | OACABXAYQRNFDV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cccc(Cl)c2 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)Cc2cccc(c2)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)Cc2cccc(c2)Cl |
