1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone

C17H16ClN3O2 — CID 58985948

IUPAC1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(C)c2c(CO)cccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O2/c1-20-16-12(10-22)3-2-4-14(16)21(17(20)19)9-15(23)11-5-7-13(18)8-6-11/h2-8,19,22H,9-10H2,1H3/b19-17+
InChIKeyGWJBFKBQPKWOCD-HTXNQAPBSA-N
MW329.79 g/mol
LogP2.49
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone

1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone (PubChem CID 58985948) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone
PubChem CID58985948
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(C)c2c(CO)cccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O2/c1-20-16-12(10-22)3-2-4-14(16)21(17(20)19)9-15(23)11-5-7-13(18)8-6-11/h2-8,19,22H,9-10H2,1H3/b19-17+
InChIKeyGWJBFKBQPKWOCD-HTXNQAPBSA-N
XLogP2.49
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone
CID 25008271
1-(4-chlorophenyl)-2-(2-imino-3-methyl-4-prop-1-en-2-ylbenzimidazol-1-yl)ethanone
CID 58986024
2-[4-chloro-2-imino-3-(2-methoxyethyl)benzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 58985905
N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide
CID 157482522
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
1-(3,4-dichlorophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
CID 2881419
N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-4-chloro-N-methylbenzamide
CID 58986112
N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N,1-dimethylpyrrole-2-carboxamide
CID 58986204
3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 58986173
2-(4-chloro-3-ethyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 143514549
N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 58986046
1-(4-ethylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
CID 86579058

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone (CID 58985948) is 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone is [H]/N=c1\n(C)c2c(CO)cccc2n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone?
The InChIKey is GWJBFKBQPKWOCD-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-20-16-12(10-22)3-2-4-14(16)21(17(20)19)9-15(23)11-5-7-13(18)8-6-11/h2-8,19,22H,9-10H2,1H3/b19-17+.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone?
1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone has a molecular weight of 329.79 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-imino-3-methylbenzimidazol-1-yl]ethanone is sourced from PubChem (CID 58985948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).