1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one

C18H19N3O — CID 58408811

IUPAC1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C18H19N3O/c1-18(2,3)16(22)12-6-9-14-15(10-12)21-17(20-14)11-4-7-13(19)8-5-11/h4-10H,19H2,1-3H3,(H,20,21)
InChIKeyHZLPCBCQSJIUNE-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.04
Rot. Bonds2

About 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one

1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 58408811) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
PubChem CID58408811
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C18H19N3O/c1-18(2,3)16(22)12-6-9-14-15(10-12)21-17(20-14)11-4-7-13(19)8-5-11/h4-10H,19H2,1-3H3,(H,20,21)
InChIKeyHZLPCBCQSJIUNE-UHFFFAOYSA-N
XLogP4.04
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408680
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
2-(4-tert-butylphenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690183
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
2-(4-aminophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11359566

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one (CID 58408811) is 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc2nc(-c3ccc(N)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HZLPCBCQSJIUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-18(2,3)16(22)12-6-9-14-15(10-12)21-17(20-14)11-4-7-13(19)8-5-11/h4-10H,19H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one?
1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 293.37 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58408811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).