3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid

C16H22N2O3 — CID 62331665

IUPAC3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N1CCC(C)CC1C
InChIInChI=1S/C16H22N2O3/c1-10-6-7-18(12(3)8-10)16(21)17-14-9-13(15(19)20)5-4-11(14)2/h4-5,9-10,12H,6-8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVHFMJNUOTFZIIQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.35
Rot. Bonds2

About 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid

3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid (PubChem CID 62331665) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid
PubChem CID62331665
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N1CCC(C)CC1C
InChIInChI=1S/C16H22N2O3/c1-10-6-7-18(12(3)8-10)16(21)17-14-9-13(15(19)20)5-4-11(14)2/h4-5,9-10,12H,6-8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVHFMJNUOTFZIIQ-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

3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 62947768
4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61198764
2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
CID 63111965
4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 63607138
2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 62331471
(2,4-dimethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 62330190
4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 107814220
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
2-[3-[(2,4-dimethylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65350132
(3R)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 94161618
2-methyl-1-[(4-methyl-3-pyridinyl)carbamoyl]piperidine-4-carboxylic acid
CID 106744299
3-acetamido-N-[(1S,2S,5S)-2,5-dimethylcyclohexyl]-4-methylbenzamide
CID 28914942

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid (CID 62331665) is 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)N1CCC(C)CC1C.
What is the InChIKey of 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid?
The InChIKey is VHFMJNUOTFZIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-6-7-18(12(3)8-10)16(21)17-14-9-13(15(19)20)5-4-11(14)2/h4-5,9-10,12H,6-8H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid?
3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-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 3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 62331665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).