3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid

C17H16N2O3 — CID 50958155

IUPAC3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
SMILESCn1c(=O)n(CCc2ccccc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H16N2O3/c1-18-15-11-13(16(20)21)7-8-14(15)19(17(18)22)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyUNKZBVVCJNCHRS-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.28
Rot. Bonds4

About 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid

3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid (PubChem CID 50958155) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
PubChem CID50958155
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
SMILESCn1c(=O)n(CCc2ccccc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H16N2O3/c1-18-15-11-13(16(20)21)7-8-14(15)19(17(18)22)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyUNKZBVVCJNCHRS-UHFFFAOYSA-N
XLogP2.28
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(morpholine-4-carbonyl)-1-(2-phenylethyl)benzimidazol-2-one
CID 70740123
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-phenylethyl)propanamide
CID 16590260
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid
CID 174458277
2-oxo-3-(3-phenylpropyl)-1,3-benzoxazole-5-carboxylic acid
CID 82062913
[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate
CID 90699319
3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid
CID 22387851
3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
CID 107409486
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196260
N-benzyl-N-ethyl-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18134876
9-ethylcarbazole-3-carboxylic acid
CID 4912869

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid (CID 50958155) is 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid is Cn1c(=O)n(CCc2ccccc2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid?
The InChIKey is UNKZBVVCJNCHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-18-15-11-13(16(20)21)7-8-14(15)19(17(18)22)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid?
3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 50958155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).