T2G
1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
Created: | 2020-03-16 |
Last modified: | 2024-09-27 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 37 |
Chiral Atom Count | 0 |
Bond Count | 38 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one |
Systematic Name (OpenEye OEToolkits) | 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone |
Formula | C14 H20 N2 O |
Molecular Weight | 232.321 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C |
SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cccc(C)c2 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)CN2CCN(CC2)C(=O)C |
Canonical SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cccc(C)c2 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)CN2CCN(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 |
Related Resource References
Resource Name | Reference |
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PubChem | 19325375 |