3-(2-benzylbenzimidazol-1-yl)propanoic acid

C17H16N2O2 — CID 1098330

IUPAC3-(2-benzylbenzimidazol-1-yl)propanoic acid
SMILESO=C(O)CCn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H16N2O2/c20-17(21)10-11-19-15-9-5-4-8-14(15)18-16(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKeyOHIXXNSKBKYWEO-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.10
Rot. Bonds5

About 3-(2-benzylbenzimidazol-1-yl)propanoic acid

3-(2-benzylbenzimidazol-1-yl)propanoic acid (PubChem CID 1098330) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(2-benzylbenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzylbenzimidazol-1-yl)propanoic acid
PubChem CID1098330
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-(2-benzylbenzimidazol-1-yl)propanoic acid
SMILESO=C(O)CCn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H16N2O2/c20-17(21)10-11-19-15-9-5-4-8-14(15)18-16(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKeyOHIXXNSKBKYWEO-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylbenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(2-benzylbenzimidazol-1-yl)propanoic acid (CID 1098330) is 3-(2-benzylbenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-benzylbenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-benzylbenzimidazol-1-yl)propanoic acid is O=C(O)CCn1c(Cc2ccccc2)nc2ccccc21.
What is the InChIKey of 3-(2-benzylbenzimidazol-1-yl)propanoic acid?
The InChIKey is OHIXXNSKBKYWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-17(21)10-11-19-15-9-5-4-8-14(15)18-16(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21).
What are the key properties of 3-(2-benzylbenzimidazol-1-yl)propanoic acid?
3-(2-benzylbenzimidazol-1-yl)propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylbenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 1098330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).