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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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).