1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone

C16H14ClN3O2 — CID 160545069

IUPAC1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESCN(c1ccc(Cl)cc1)c1nc2ccc(C(=O)CO)cc2[nH]1
InChIInChI=1S/C16H14ClN3O2/c1-20(12-5-3-11(17)4-6-12)16-18-13-7-2-10(15(22)9-21)8-14(13)19-16/h2-8,21H,9H2,1H3,(H,18,19)
InChIKeyQXHUPQQBPCGMNQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.16
Rot. Bonds4

About 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone

1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone (PubChem CID 160545069) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone
PubChem CID160545069
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESCN(c1ccc(Cl)cc1)c1nc2ccc(C(=O)CO)cc2[nH]1
InChIInChI=1S/C16H14ClN3O2/c1-20(12-5-3-11(17)4-6-12)16-18-13-7-2-10(15(22)9-21)8-14(13)19-16/h2-8,21H,9H2,1H3,(H,18,19)
InChIKeyQXHUPQQBPCGMNQ-UHFFFAOYSA-N
XLogP3.16
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 159815212
2-hydroxy-1-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]ethanone
CID 157105688
1-[2-[5-(3-chlorophenyl)thiophen-2-yl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 153264729
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
2-hydroxy-1-[2-(3-phenylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 157296298
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
1-(3-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]ethanone
CID 153248478
1-[2-(3-fluoro-4-phenylphenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 158696276
1-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 158420839
1-(2-ethyl-3H-benzimidazol-5-yl)propan-1-one
CID 39104518
1-[2-[2-(2-ethoxyethoxy)phenyl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 158016053
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone (CID 160545069) is 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone is CN(c1ccc(Cl)cc1)c1nc2ccc(C(=O)CO)cc2[nH]1.
What is the InChIKey of 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The InChIKey is QXHUPQQBPCGMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-20(12-5-3-11(17)4-6-12)16-18-13-7-2-10(15(22)9-21)8-14(13)19-16/h2-8,21H,9H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone has a molecular weight of 315.76 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 160545069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).