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

C22H28N2O2 — CID 122029049

IUPAC3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid
SMILESCC1CC(N(C)Cc2cccc(C(=O)O)c2)CCN1Cc1ccccc1
InChIInChI=1S/C22H28N2O2/c1-17-13-21(11-12-24(17)16-18-7-4-3-5-8-18)23(2)15-19-9-6-10-20(14-19)22(25)26/h3-10,14,17,21H,11-13,15-16H2,1-2H3,(H,25,26)
InChIKeyDURYCKLQVIQFGU-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.87
Rot. Bonds6

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

3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid (PubChem CID 122029049) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid
PubChem CID122029049
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid
SMILESCC1CC(N(C)Cc2cccc(C(=O)O)c2)CCN1Cc1ccccc1
InChIInChI=1S/C22H28N2O2/c1-17-13-21(11-12-24(17)16-18-7-4-3-5-8-18)23(2)15-19-9-6-10-20(14-19)22(25)26/h3-10,14,17,21H,11-13,15-16H2,1-2H3,(H,25,26)
InChIKeyDURYCKLQVIQFGU-UHFFFAOYSA-N
XLogP3.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid with MolForge

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Related Compounds

(2S)-2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N,3,3-trimethylbutanamide
CID 124691163
2-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N,2-dimethylpropanamide;dihydrochloride
CID 119883039
4-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]butan-1-ol
CID 111436462
(2S,4S)-1-benzyl-N-[(6-methoxypyridazin-3-yl)methyl]-N,2-dimethylpiperidin-4-amine
CID 125141934
(2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol
CID 126841736
3-[[methyl-(1-phenylpiperidin-3-yl)amino]methyl]benzoic acid
CID 122029147
1-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methylcyclopropane-1-carboxamide
CID 119883030
3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982758
(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide
CID 124604392
(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
CID 124693760
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
N-[2-[[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-methylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 95632729

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid (CID 122029049) is 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid is CC1CC(N(C)Cc2cccc(C(=O)O)c2)CCN1Cc1ccccc1.
What is the InChIKey of 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid?
The InChIKey is DURYCKLQVIQFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-17-13-21(11-12-24(17)16-18-7-4-3-5-8-18)23(2)15-19-9-6-10-20(14-19)22(25)26/h3-10,14,17,21H,11-13,15-16H2,1-2H3,(H,25,26).
What are the key properties of 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid?
3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid has a molecular weight of 352.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 122029049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).