1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one

C18H19N3O — CID 59609955

IUPAC1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H19N3O/c1-12(2)17(22)11-13-7-9-14(10-8-13)19-18-20-15-5-3-4-6-16(15)21-18/h3-10,12H,11H2,1-2H3,(H2,19,20,21)
InChIKeyYODFLLCKDFCCDI-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.07
Rot. Bonds5

About 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one

1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one (PubChem CID 59609955) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one
PubChem CID59609955
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H19N3O/c1-12(2)17(22)11-13-7-9-14(10-8-13)19-18-20-15-5-3-4-6-16(15)21-18/h3-10,12H,11H2,1-2H3,(H2,19,20,21)
InChIKeyYODFLLCKDFCCDI-UHFFFAOYSA-N
XLogP4.07
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane
CID 144543544
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
ethane;N-(4-methylphenyl)-1H-benzimidazol-2-amine
CID 143181783
(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904
(2R)-1-(1H-benzimidazol-2-ylamino)propan-2-ol
CID 2392362
methyl 2-(1H-benzimidazol-2-ylamino)propanoate
CID 51059105
N-(3-ethyl-4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 115143741
2-(4-acetamidophenyl)-N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 75136988
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
2-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoylamino]phenyl]-N-methylacetamide
CID 86988501

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one (CID 59609955) is 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one is CC(C)C(=O)Cc1ccc(Nc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one?
The InChIKey is YODFLLCKDFCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12(2)17(22)11-13-7-9-14(10-8-13)19-18-20-15-5-3-4-6-16(15)21-18/h3-10,12H,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one?
1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one has a molecular weight of 293.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 59609955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).