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

C14H19N3O3 — CID 61403953

IUPAC4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
SMILESNC1CCCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H19N3O3/c15-12-2-1-7-17(9-12)14(20)16-8-10-3-5-11(6-4-10)13(18)19/h3-6,12H,1-2,7-9,15H2,(H,16,20)(H,18,19)
InChIKeyOKJOVEFZBFTEAQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.02
Rot. Bonds3

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

4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 61403953) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID61403953
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
SMILESNC1CCCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H19N3O3/c15-12-2-1-7-17(9-12)14(20)16-8-10-3-5-11(6-4-10)13(18)19/h3-6,12H,1-2,7-9,15H2,(H,16,20)(H,18,19)
InChIKeyOKJOVEFZBFTEAQ-UHFFFAOYSA-N
XLogP1.02
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
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4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
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4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
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4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019649
4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
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4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
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4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid (CID 61403953) is 4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid is NC1CCCN(C(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is OKJOVEFZBFTEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-12-2-1-7-17(9-12)14(20)16-8-10-3-5-11(6-4-10)13(18)19/h3-6,12H,1-2,7-9,15H2,(H,16,20)(H,18,19).
What are the key properties of 4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid?
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 61403953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).