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

C16H22N2O3 — CID 62930165

IUPAC3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CCN(C(=O)NCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-16(2)6-8-18(9-7-16)15(21)17-11-12-4-3-5-13(10-12)14(19)20/h3-5,10H,6-9,11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNHFDQLWXLIUWTG-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.72
Rot. Bonds3

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

3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 62930165) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID62930165
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CCN(C(=O)NCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-16(2)6-8-18(9-7-16)15(21)17-11-12-4-3-5-13(10-12)14(19)20/h3-5,10H,6-9,11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNHFDQLWXLIUWTG-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
3-[(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)methyl]benzoic acid
CID 66371097
3-[[(3,3-dimethylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 61428498
3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 167957368
3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111739761
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61207658
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63795102
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid (CID 62930165) is 3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid is CC1(C)CCN(C(=O)NCc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is NHFDQLWXLIUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2)6-8-18(9-7-16)15(21)17-11-12-4-3-5-13(10-12)14(19)20/h3-5,10H,6-9,11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid?
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 62930165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).