4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid

C20H24N2O2 — CID 122029517

IUPAC4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C20H24N2O2/c23-20(24)18-9-7-16(8-10-18)14-21-19-6-4-5-17(13-19)15-22-11-2-1-3-12-22/h4-10,13,21H,1-3,11-12,14-15H2,(H,23,24)
InChIKeyRRJKDLFHGBICNM-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.98
Rot. Bonds6

About 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid

4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid (PubChem CID 122029517) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
PubChem CID122029517
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C20H24N2O2/c23-20(24)18-9-7-16(8-10-18)14-21-19-6-4-5-17(13-19)15-22-11-2-1-3-12-22/h4-10,13,21H,1-3,11-12,14-15H2,(H,23,24)
InChIKeyRRJKDLFHGBICNM-UHFFFAOYSA-N
XLogP3.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(piperidin-1-ylmethyl)anilino]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

Related Compounds

N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183
N-(pyridin-4-ylmethyl)-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691841
methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate
CID 91339483
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid
CID 122029535
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031346

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid (CID 122029517) is 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid is O=C(O)c1ccc(CNc2cccc(CN3CCCCC3)c2)cc1.
What is the InChIKey of 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid?
The InChIKey is RRJKDLFHGBICNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-20(24)18-9-7-16(8-10-18)14-21-19-6-4-5-17(13-19)15-22-11-2-1-3-12-22/h4-10,13,21H,1-3,11-12,14-15H2,(H,23,24).
What are the key properties of 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid?
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid has a molecular weight of 324.42 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122029517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).