2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid

C16H22N2O3 — CID 62931539

IUPAC2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)N2CCC(C)(C)CC2)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-11-4-5-13(12(10-11)14(19)20)17-15(21)18-8-6-16(2,3)7-9-18/h4-5,10H,6-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyBKJBCXPKPNEUQI-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.35
Rot. Bonds2

About 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid

2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid (PubChem CID 62931539) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid
PubChem CID62931539
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)N2CCC(C)(C)CC2)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-11-4-5-13(12(10-11)14(19)20)17-15(21)18-8-6-16(2,3)7-9-18/h4-5,10H,6-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyBKJBCXPKPNEUQI-UHFFFAOYSA-N
XLogP3.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-methylbenzoic acid
CID 114799067
5-methyl-2-[(1-methylcyclohexanecarbonyl)amino]benzoic acid
CID 106826163
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
methyl 5-methyl-2-(morpholine-4-carbonylamino)benzoate
CID 79151802
3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
(4,4-dimethylpiperidin-1-yl)-(2-iodo-5-methylphenyl)methanone
CID 172648482
2-[(1-aminocyclohexanecarbonyl)amino]-5-methylbenzoic acid
CID 61159058
5-methyl-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
N-(2-amino-5-methylphenyl)pyrrolidine-1-carboxamide
CID 112557540
5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
5-hydroxy-2-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 61405887
2-[[cyclohexyl(methyl)carbamoyl]amino]-5-methylbenzoic acid
CID 45267881

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid (CID 62931539) is 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)N2CCC(C)(C)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid?
The InChIKey is BKJBCXPKPNEUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-4-5-13(12(10-11)14(19)20)17-15(21)18-8-6-16(2,3)7-9-18/h4-5,10H,6-9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid?
2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 62931539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).