4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid

C21H22N2O4 — CID 119183635

IUPAC4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C21H22N2O4/c24-19(16-6-2-1-3-7-16)22-13-15-5-4-12-23(14-15)20(25)17-8-10-18(11-9-17)21(26)27/h1-3,6-11,15H,4-5,12-14H2,(H,22,24)(H,26,27)
InChIKeyJKMMYQGTCDXZLP-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.67
Rot. Bonds5

About 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid

4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid (PubChem CID 119183635) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid
PubChem CID119183635
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C21H22N2O4/c24-19(16-6-2-1-3-7-16)22-13-15-5-4-12-23(14-15)20(25)17-8-10-18(11-9-17)21(26)27/h1-3,6-11,15H,4-5,12-14H2,(H,22,24)(H,26,27)
InChIKeyJKMMYQGTCDXZLP-UHFFFAOYSA-N
XLogP2.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
4-fluoro-N-[[(3R)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]benzamide
CID 42356810
N-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]benzamide;hydrochloride
CID 119397607
methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate
CID 42157752
methyl 4-[3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate
CID 24817518
N-[[1-(1-aminocyclopentanecarbonyl)piperidin-3-yl]methyl]benzamide
CID 119313487
N-[[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methyl]benzamide
CID 126814045
3-[[(4-aminobenzoyl)amino]methyl]piperidine-1-carboxylic acid
CID 68520586
N-[[(3R)-1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl]-4-phenylbenzamide
CID 42514413
N-[[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45226176
N-(2,2-dimethylpropyl)-4-[3-(methylaminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119397904
N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45224813

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid (CID 119183635) is 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3)C2)cc1.
What is the InChIKey of 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid?
The InChIKey is JKMMYQGTCDXZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19(16-6-2-1-3-7-16)22-13-15-5-4-12-23(14-15)20(25)17-8-10-18(11-9-17)21(26)27/h1-3,6-11,15H,4-5,12-14H2,(H,22,24)(H,26,27).
What are the key properties of 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid?
4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 119183635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).