3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid

C19H20N2O2 — CID 94747971

IUPAC3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
SMILESCc1ccc(-c2nc3cc(C)c(C)cc3n2CCC(=O)O)cc1
InChIInChI=1S/C19H20N2O2/c1-12-4-6-15(7-5-12)19-20-16-10-13(2)14(3)11-17(16)21(19)9-8-18(22)23/h4-7,10-11H,8-9H2,1-3H3,(H,22,23)
InChIKeyDLJSOXHOHLKGGA-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.10
Rot. Bonds4

About 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid

3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid (PubChem CID 94747971) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
PubChem CID94747971
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
SMILESCc1ccc(-c2nc3cc(C)c(C)cc3n2CCC(=O)O)cc1
InChIInChI=1S/C19H20N2O2/c1-12-4-6-15(7-5-12)19-20-16-10-13(2)14(3)11-17(16)21(19)9-8-18(22)23/h4-7,10-11H,8-9H2,1-3H3,(H,22,23)
InChIKeyDLJSOXHOHLKGGA-UHFFFAOYSA-N
XLogP4.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid
CID 94748004
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82145292
2-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 82145200
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
CID 82149852
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid
CID 82145355
2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 71683625
4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
CID 82150464
3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid
CID 82146187
5,6-dimethyl-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 25128386
4-(2,5,6-trimethylbenzimidazol-1-yl)butanoic acid
CID 82150018
3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid
CID 115949439

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid (CID 94747971) is 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid is Cc1ccc(-c2nc3cc(C)c(C)cc3n2CCC(=O)O)cc1.
What is the InChIKey of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is DLJSOXHOHLKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-12-4-6-15(7-5-12)19-20-16-10-13(2)14(3)11-17(16)21(19)9-8-18(22)23/h4-7,10-11H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid?
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 94747971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).