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

C22H25N3O4 — CID 122020331

IUPAC4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC(CNC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C22H25N3O4/c26-20(18-6-2-1-3-7-18)23-14-17-5-4-12-25(15-17)22(29)24-13-16-8-10-19(11-9-16)21(27)28/h1-3,6-11,17H,4-5,12-15H2,(H,23,26)(H,24,29)(H,27,28)
InChIKeyWUBSEPYGJGWFLS-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.74
Rot. Bonds6

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

4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020331) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020331
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC(CNC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C22H25N3O4/c26-20(18-6-2-1-3-7-18)23-14-17-5-4-12-25(15-17)22(29)24-13-16-8-10-19(11-9-16)21(27)28/h1-3,6-11,17H,4-5,12-15H2,(H,23,26)(H,24,29)(H,27,28)
InChIKeyWUBSEPYGJGWFLS-UHFFFAOYSA-N
XLogP2.74
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid
CID 119183635
N-benzyl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]piperidine-1-carboxamide
CID 45237908
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
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
1-N-benzyl-3-N-(cyclohexylmethyl)piperidine-1,3-dicarboxamide
CID 43815765
4-(benzamidomethyl)benzoic acid
CID 10879683
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
3-(hydroxymethyl)-N-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide
CID 110922235
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020331) is 4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCCC(CNC(=O)c3ccccc3)C2)cc1.
What is the InChIKey of 4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is WUBSEPYGJGWFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-20(18-6-2-1-3-7-18)23-14-17-5-4-12-25(15-17)22(29)24-13-16-8-10-19(11-9-16)21(27)28/h1-3,6-11,17H,4-5,12-15H2,(H,23,26)(H,24,29)(H,27,28).
What are the key properties of 4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).