3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid

C21H23N3O2 — CID 154387075

IUPAC3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3[nH]cnc23)c1CCN1CCCCC1
InChIInChI=1S/C21H23N3O2/c25-21(26)18-8-4-6-15(16(18)10-13-24-11-2-1-3-12-24)17-7-5-9-19-20(17)23-14-22-19/h4-9,14H,1-3,10-13H2,(H,22,23)(H,25,26)
InChIKeyQPWHPRGZVFKXQD-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.96
Rot. Bonds5

About 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid

3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid (PubChem CID 154387075) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid
PubChem CID154387075
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3[nH]cnc23)c1CCN1CCCCC1
InChIInChI=1S/C21H23N3O2/c25-21(26)18-8-4-6-15(16(18)10-13-24-11-2-1-3-12-24)17-7-5-9-19-20(17)23-14-22-19/h4-9,14H,1-3,10-13H2,(H,22,23)(H,25,26)
InChIKeyQPWHPRGZVFKXQD-UHFFFAOYSA-N
XLogP3.96
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid?
The IUPAC name of 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid (CID 154387075) is 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid?
The canonical SMILES for 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid is O=C(O)c1cccc(-c2cccc3[nH]cnc23)c1CCN1CCCCC1.
What is the InChIKey of 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid?
The InChIKey is QPWHPRGZVFKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-21(26)18-8-4-6-15(16(18)10-13-24-11-2-1-3-12-24)17-7-5-9-19-20(17)23-14-22-19/h4-9,14H,1-3,10-13H2,(H,22,23)(H,25,26).
What are the key properties of 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid?
3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid is sourced from PubChem (CID 154387075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).