(3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one

C19H20N2O2 — CID 158532157

IUPAC(3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)[C@@](C)(O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C19H20N2O2/c1-14-7-9-15(10-8-14)11-18(22)19(2,23)12-21-13-20-16-5-3-4-6-17(16)21/h3-10,13,23H,11-12H2,1-2H3/t19-/m0/s1
InChIKeyRJSKOXILNUFRNV-IBGZPJMESA-N
MW308.38 g/mol
LogP2.91
Rot. Bonds5

About (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one

(3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one (PubChem CID 158532157) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
PubChem CID158532157
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)[C@@](C)(O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C19H20N2O2/c1-14-7-9-15(10-8-14)11-18(22)19(2,23)12-21-13-20-16-5-3-4-6-17(16)21/h3-10,13,23H,11-12H2,1-2H3/t19-/m0/s1
InChIKeyRJSKOXILNUFRNV-IBGZPJMESA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133970
N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]propanamide
CID 136571287
N-[(2S)-1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(furan-2-yl)acetamide
CID 164632552
3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
CID 103446225
(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133974
[1-(benzimidazol-1-yl)-3-(4-methylphenyl)propan-2-yl]hydrazine
CID 105284192
1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 830340
1-(benzimidazol-1-yl)propan-2-ol
CID 22504258
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
benzimidazol-1-yl-(4-methylphenyl)methanone
CID 710618
2-(benzimidazol-1-yl)-N-benzyl-N-tert-butylacetamide
CID 78761759
N-[2-(benzimidazol-1-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47929228

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one?
The IUPAC name of (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one (CID 158532157) is (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one.
What is the SMILES notation for (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one?
The canonical SMILES for (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one is Cc1ccc(CC(=O)[C@@](C)(O)Cn2cnc3ccccc32)cc1.
What is the InChIKey of (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one?
The InChIKey is RJSKOXILNUFRNV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N2O2/c1-14-7-9-15(10-8-14)11-18(22)19(2,23)12-21-13-20-16-5-3-4-6-17(16)21/h3-10,13,23H,11-12H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one?
(3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one has a molecular weight of 308.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(benzimidazol-1-yl)-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 158532157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).