4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid

C21H24N2O3 — CID 124703905

IUPAC4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H24N2O3/c24-20(22-13-16-8-10-18(11-9-16)21(25)26)19-7-4-12-23(15-19)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyLZKOXYFXJHTNLP-LJQANCHMSA-N
MW352.43 g/mol
LogP2.91
Rot. Bonds6

About 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid

4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 124703905) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID124703905
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H24N2O3/c24-20(22-13-16-8-10-18(11-9-16)21(25)26)19-7-4-12-23(15-19)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyLZKOXYFXJHTNLP-LJQANCHMSA-N
XLogP2.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
1-benzyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 43921227
N-benzyl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43918749
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
(3R)-1-benzyl-N-prop-2-enylpiperidine-3-carboxamide
CID 93490114
1-[(4-methylphenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43917349
1-benzyl-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide
CID 47072465
1-[(3-methylphenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43917331
(3R)-1-[(2-chlorophenyl)methyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 93489973
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43920949
1-[(4-fluorophenyl)methyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133204271

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid (CID 124703905) is 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is LZKOXYFXJHTNLP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-20(22-13-16-8-10-18(11-9-16)21(25)26)19-7-4-12-23(15-19)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,22,24)(H,25,26)/t19-/m1/s1.
What are the key properties of 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 124703905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).