1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone

C17H16ClN3O — CID 25008271

IUPAC1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(C)c2c(C)cccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O/c1-11-4-3-5-14-16(11)20(2)17(19)21(14)10-15(22)12-6-8-13(18)9-7-12/h3-9,19H,10H2,1-2H3/b19-17+
InChIKeyXAKONVGNKHFQIL-HTXNQAPBSA-N
MW313.79 g/mol
LogP3.30
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone

1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone (PubChem CID 25008271) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone
PubChem CID25008271
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(C)c2c(C)cccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O/c1-11-4-3-5-14-16(11)20(2)17(19)21(14)10-15(22)12-6-8-13(18)9-7-12/h3-9,19H,10H2,1-2H3/b19-17+
InChIKeyXAKONVGNKHFQIL-HTXNQAPBSA-N
XLogP3.30
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone (CID 25008271) is 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone is [H]/N=c1\n(C)c2c(C)cccc2n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone?
The InChIKey is XAKONVGNKHFQIL-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-11-4-3-5-14-16(11)20(2)17(19)21(14)10-15(22)12-6-8-13(18)9-7-12/h3-9,19H,10H2,1-2H3/b19-17+.
What are the key properties of 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone?
1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone has a molecular weight of 313.79 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 25008271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).