3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid

C17H21N3O2 — CID 110103981

IUPAC3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1cnc(C2CCCN(Cc3cccc(C(=O)O)c3)C2)[nH]1
InChIInChI=1S/C17H21N3O2/c1-12-9-18-16(19-12)15-6-3-7-20(11-15)10-13-4-2-5-14(8-13)17(21)22/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3,(H,18,19)(H,21,22)
InChIKeyWWHPMFUGGGDJPG-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.80
Rot. Bonds4

About 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid

3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 110103981) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID110103981
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1cnc(C2CCCN(Cc3cccc(C(=O)O)c3)C2)[nH]1
InChIInChI=1S/C17H21N3O2/c1-12-9-18-16(19-12)15-6-3-7-20(11-15)10-13-4-2-5-14(8-13)17(21)22/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3,(H,18,19)(H,21,22)
InChIKeyWWHPMFUGGGDJPG-UHFFFAOYSA-N
XLogP2.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid (CID 110103981) is 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid is Cc1cnc(C2CCCN(Cc3cccc(C(=O)O)c3)C2)[nH]1.
What is the InChIKey of 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is WWHPMFUGGGDJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-9-18-16(19-12)15-6-3-7-20(11-15)10-13-4-2-5-14(8-13)17(21)22/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 110103981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).