4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid

C21H22N4O3 — CID 118725748

IUPAC4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1
InChIInChI=1S/C21H22N4O3/c26-19(15-7-9-16(10-8-15)20(27)28)23-21-22-17-5-1-2-6-18(17)25(21)14-13-24-11-3-4-12-24/h1-2,5-10H,3-4,11-14H2,(H,27,28)(H,22,23,26)
InChIKeyUGBGFKPYESKXTB-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.08
Rot. Bonds6

About 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid

4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid (PubChem CID 118725748) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid
PubChem CID118725748
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1
InChIInChI=1S/C21H22N4O3/c26-19(15-7-9-16(10-8-15)20(27)28)23-21-22-17-5-1-2-6-18(17)25(21)14-13-24-11-3-4-12-24/h1-2,5-10H,3-4,11-14H2,(H,27,28)(H,22,23,26)
InChIKeyUGBGFKPYESKXTB-UHFFFAOYSA-N
XLogP3.08
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid (CID 118725748) is 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1.
What is the InChIKey of 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is UGBGFKPYESKXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-19(15-7-9-16(10-8-15)20(27)28)23-21-22-17-5-1-2-6-18(17)25(21)14-13-24-11-3-4-12-24/h1-2,5-10H,3-4,11-14H2,(H,27,28)(H,22,23,26).
What are the key properties of 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid?
4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 118725748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).