3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid

C22H28N2O2 — CID 122030312

IUPAC3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
SMILESCC1CCCCN1Cc1ccc(CNCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H28N2O2/c1-17-5-2-3-12-24(17)16-19-10-8-18(9-11-19)14-23-15-20-6-4-7-21(13-20)22(25)26/h4,6-11,13,17,23H,2-3,5,12,14-16H2,1H3,(H,25,26)
InChIKeyYHHYSQFPUWJLAL-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.05
Rot. Bonds7

About 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid

3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid (PubChem CID 122030312) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
PubChem CID122030312
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
SMILESCC1CCCCN1Cc1ccc(CNCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H28N2O2/c1-17-5-2-3-12-24(17)16-19-10-8-18(9-11-19)14-23-15-20-6-4-7-21(13-20)22(25)26/h4,6-11,13,17,23H,2-3,5,12,14-16H2,1H3,(H,25,26)
InChIKeyYHHYSQFPUWJLAL-UHFFFAOYSA-N
XLogP4.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]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

4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
CID 122029492
4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
2-(3-methoxyphenyl)-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 42961567
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670310
N-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 92627414
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 86990672
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
3-amino-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119953020
3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
CID 122030703

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid (CID 122030312) is 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid is CC1CCCCN1Cc1ccc(CNCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is YHHYSQFPUWJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-17-5-2-3-12-24(17)16-19-10-8-18(9-11-19)14-23-15-20-6-4-7-21(13-20)22(25)26/h4,6-11,13,17,23H,2-3,5,12,14-16H2,1H3,(H,25,26).
What are the key properties of 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid?
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 352.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).