3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid

C17H17N3O2 — CID 82145292

IUPAC3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
SMILESCc1cc2nc(-c3ccncc3)n(CCC(=O)O)c2cc1C
InChIInChI=1S/C17H17N3O2/c1-11-9-14-15(10-12(11)2)20(8-5-16(21)22)17(19-14)13-3-6-18-7-4-13/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,21,22)
InChIKeyZEMCAJSRICGPLT-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.19
Rot. Bonds4

About 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid

3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid (PubChem CID 82145292) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
PubChem CID82145292
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
SMILESCc1cc2nc(-c3ccncc3)n(CCC(=O)O)c2cc1C
InChIInChI=1S/C17H17N3O2/c1-11-9-14-15(10-12(11)2)20(8-5-16(21)22)17(19-14)13-3-6-18-7-4-13/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,21,22)
InChIKeyZEMCAJSRICGPLT-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971
3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid
CID 94748004
3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid
CID 82145355
2-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 82145200
3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid
CID 82146187
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
CID 82149852
2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 71683625
3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82068172
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
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid
CID 82359658

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid (CID 82145292) is 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid is Cc1cc2nc(-c3ccncc3)n(CCC(=O)O)c2cc1C.
What is the InChIKey of 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid?
The InChIKey is ZEMCAJSRICGPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11-9-14-15(10-12(11)2)20(8-5-16(21)22)17(19-14)13-3-6-18-7-4-13/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,21,22).
What are the key properties of 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid?
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 82145292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).