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

C15H21N3O3 — CID 61402615

IUPAC4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N1CCC(N)CC1
InChIInChI=1S/C15H21N3O3/c1-17(15(21)18-8-6-13(16)7-9-18)10-11-2-4-12(5-3-11)14(19)20/h2-5,13H,6-10,16H2,1H3,(H,19,20)
InChIKeyGJBVVCVDZQFZQY-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.36
Rot. Bonds3

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

4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid (PubChem CID 61402615) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
PubChem CID61402615
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N1CCC(N)CC1
InChIInChI=1S/C15H21N3O3/c1-17(15(21)18-8-6-13(16)7-9-18)10-11-2-4-12(5-3-11)14(19)20/h2-5,13H,6-10,16H2,1H3,(H,19,20)
InChIKeyGJBVVCVDZQFZQY-UHFFFAOYSA-N
XLogP1.36
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
4-(4-aminopiperidine-1-carbonyl)-N-benzyl-N-methylpiperidine-1-carboxamide;hydrochloride
CID 119376921
4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
CID 61405190
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-benzyl-N-methylpiperidine-1-carboxamide;hydrochloride
CID 119413514
4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 114411559
N-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 119411289
4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61209581
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
N-[[4-(aminomethyl)phenyl]methyl]-N-methylazepane-1-carboxamide
CID 79152363
4-(4-aminopiperidine-1-carbonyl)benzoic acid;hydrochloride
CID 178200611
1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030695

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid (CID 61402615) is 4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)N1CCC(N)CC1.
What is the InChIKey of 4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid?
The InChIKey is GJBVVCVDZQFZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17(15(21)18-8-6-13(16)7-9-18)10-11-2-4-12(5-3-11)14(19)20/h2-5,13H,6-10,16H2,1H3,(H,19,20).
What are the key properties of 4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid?
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 61402615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).