3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid

C15H14N4O2 — CID 82068172

IUPAC3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
SMILESNc1cccc2c1nc(-c1ccncc1)n2CCC(=O)O
InChIInChI=1S/C15H14N4O2/c16-11-2-1-3-12-14(11)18-15(10-4-7-17-8-5-10)19(12)9-6-13(20)21/h1-5,7-8H,6,9,16H2,(H,20,21)
InChIKeyRAOQIDAWXAWKSX-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.16
Rot. Bonds4

About 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid

3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid (PubChem CID 82068172) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
PubChem CID82068172
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
SMILESNc1cccc2c1nc(-c1ccncc1)n2CCC(=O)O
InChIInChI=1S/C15H14N4O2/c16-11-2-1-3-12-14(11)18-15(10-4-7-17-8-5-10)19(12)9-6-13(20)21/h1-5,7-8H,6,9,16H2,(H,20,21)
InChIKeyRAOQIDAWXAWKSX-UHFFFAOYSA-N
XLogP2.16
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82068264
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82145292
3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid
CID 82067392
2-(4-methylphenyl)-1-pentylbenzimidazol-4-amine
CID 82067840
2-[4-amino-2-(4-fluorophenyl)benzimidazol-1-yl]acetamide
CID 82067899
3-[4-amino-2-(4-chlorophenyl)benzimidazol-1-yl]propan-1-ol
CID 82068123
2-[4-amino-2-(3-methylphenyl)benzimidazol-1-yl]ethanol
CID 82067826
3-(2-amino-4-chlorobenzimidazol-1-yl)propanoic acid
CID 84736899
3-(2-amino-4-bromobenzimidazol-1-yl)propanoic acid
CID 84739104
1-butyl-2-(4-chlorophenyl)benzimidazol-4-amine
CID 82068115
3-(4-oxo-6-phenyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900516
3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
CID 82149829

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid (CID 82068172) is 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid is Nc1cccc2c1nc(-c1ccncc1)n2CCC(=O)O.
What is the InChIKey of 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid?
The InChIKey is RAOQIDAWXAWKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c16-11-2-1-3-12-14(11)18-15(10-4-7-17-8-5-10)19(12)9-6-13(20)21/h1-5,7-8H,6,9,16H2,(H,20,21).
What are the key properties of 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid?
3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 82068172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).