3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid

C22H19N3O2 — CID 58653701

IUPAC3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid
SMILESNc1ccc2c(c1)ncn2C(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2/c23-18-10-11-20-19(12-18)24-14-25(20)21(13-22(26)27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,14,21H,13,23H2,(H,26,27)
InChIKeyNTWSNLBMYABXGA-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.35
Rot. Bonds5

About 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid

3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid (PubChem CID 58653701) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid
PubChem CID58653701
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid
SMILESNc1ccc2c(c1)ncn2C(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2/c23-18-10-11-20-19(12-18)24-14-25(20)21(13-22(26)27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,14,21H,13,23H2,(H,26,27)
InChIKeyNTWSNLBMYABXGA-UHFFFAOYSA-N
XLogP4.35
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid (CID 58653701) is 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid is Nc1ccc2c(c1)ncn2C(CC(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid?
The InChIKey is NTWSNLBMYABXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c23-18-10-11-20-19(12-18)24-14-25(20)21(13-22(26)27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,14,21H,13,23H2,(H,26,27).
What are the key properties of 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid?
3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58653701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).