3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid

C21H26N2O2 — CID 122029535

IUPAC3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc(CCN3CCCCC3)cc2)c1
InChIInChI=1S/C21H26N2O2/c24-21(25)19-6-4-5-18(15-19)16-22-20-9-7-17(8-10-20)11-14-23-12-2-1-3-13-23/h4-10,15,22H,1-3,11-14,16H2,(H,24,25)
InChIKeyNHAVEWMVJAZVTJ-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.03
Rot. Bonds7

About 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid

3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid (PubChem CID 122029535) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid
PubChem CID122029535
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc(CCN3CCCCC3)cc2)c1
InChIInChI=1S/C21H26N2O2/c24-21(25)19-6-4-5-18(15-19)16-22-20-9-7-17(8-10-20)11-14-23-12-2-1-3-13-23/h4-10,15,22H,1-3,11-14,16H2,(H,24,25)
InChIKeyNHAVEWMVJAZVTJ-UHFFFAOYSA-N
XLogP4.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(2-piperidin-1-ylethyl)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

3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
N-(2-piperidin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]acetamide
CID 42852643
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid
CID 122034036
3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
CID 24825506
4-tert-butyl-N-[3-(2-piperidin-1-ylethyl)phenyl]benzamide
CID 174749205
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575256
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid (CID 122029535) is 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid is O=C(O)c1cccc(CNc2ccc(CCN3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid?
The InChIKey is NHAVEWMVJAZVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-21(25)19-6-4-5-18(15-19)16-22-20-9-7-17(8-10-20)11-14-23-12-2-1-3-13-23/h4-10,15,22H,1-3,11-14,16H2,(H,24,25).
What are the key properties of 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid?
3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid has a molecular weight of 338.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122029535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).