T2G
Summary
Name: | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one |
Formula: | C14 H20 N2 O |
Formal charge: | 0 |
Formula weight: | 232.321 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one |
OpenEye OEToolkits | 2.0.7 | 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C |
InChI | InChI | 1.03 | InChI=1S/C14H20N2O/c1-12-4-3-5-14(10-12)11-15-6-8-16(9-7-15)13(2)17/h3-5,10H,6-9,11H2,1-2H3 |
InChIKey | InChI | 1.03 | CMCBVCKQOHOWJO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cccc(C)c2 |
SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cccc(C)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)CN2CCN(CC2)C(=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)CN2CCN(CC2)C(=O)C |