4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid

C15H20N2O3 — CID 104596566

IUPAC4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C(=O)NCc2ccc(C(=O)O)cc2)CCCCN1
InChIInChI=1S/C15H20N2O3/c1-15(8-2-3-9-17-15)14(20)16-10-11-4-6-12(7-5-11)13(18)19/h4-7,17H,2-3,8-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyRQINMPOMANJRJS-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.53
Rot. Bonds4

About 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid

4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 104596566) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid
PubChem CID104596566
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C(=O)NCc2ccc(C(=O)O)cc2)CCCCN1
InChIInChI=1S/C15H20N2O3/c1-15(8-2-3-9-17-15)14(20)16-10-11-4-6-12(7-5-11)13(18)19/h4-7,17H,2-3,8-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyRQINMPOMANJRJS-UHFFFAOYSA-N
XLogP1.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(1H-pyrazol-4-ylmethyl)piperidine-2-carboxamide
CID 104596520
N-[(4-chlorophenyl)methyl]-2-methylazetidine-2-carboxamide
CID 70559850
4-[[(2-propylpyrrolidine-2-carbonyl)amino]methyl]benzoic acid
CID 106974808
4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 174801370
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
N-[(2-ethylphenyl)methyl]-2-methylpyrrolidine-2-carboxamide
CID 64680133
4-[[(4-ethylpiperidine-4-carbonyl)amino]methyl]benzoic acid
CID 63128895
N-(1H-imidazol-5-ylmethyl)-2-methylpiperidine-2-carboxamide
CID 104596933
4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 115437664
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
1-[[(2-methylpiperidine-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 104597132
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid (CID 104596566) is 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid is CC1(C(=O)NCc2ccc(C(=O)O)cc2)CCCCN1.
What is the InChIKey of 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is RQINMPOMANJRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(8-2-3-9-17-15)14(20)16-10-11-4-6-12(7-5-11)13(18)19/h4-7,17H,2-3,8-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid?
4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 104596566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).