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

C16H22N2O3 — CID 62122751

IUPAC4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)N1CCCC(C)C1C
InChIInChI=1S/C16H22N2O3/c1-10-5-4-8-18(12(10)3)16(21)17-14-7-6-13(15(19)20)9-11(14)2/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyKRJRCTIYWVWCFO-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.35
Rot. Bonds2

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

4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid (PubChem CID 62122751) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
PubChem CID62122751
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)N1CCCC(C)C1C
InChIInChI=1S/C16H22N2O3/c1-10-5-4-8-18(12(10)3)16(21)17-14-7-6-13(15(19)20)9-11(14)2/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyKRJRCTIYWVWCFO-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

4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 114679455
(2R,3R)-N-[4-[[(2R,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7329733
(2R,3R)-N-[4-[[(2S,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 11897842
4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123101
(2R,3S)-N-[3-[[(2S,3R)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7223934
(4-amino-3-methylphenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62123341
N-(3-acetylphenyl)-2,3-dimethylpiperidine-1-carboxamide
CID 62124695
2-chloro-5-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123451
4-[[cyclopropyl(ethyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61196555
4-[[cyclopentyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61194151
2-[[(2,3-dimethylpiperidine-1-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114325286
4-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190287

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid (CID 62122751) is 4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)N1CCCC(C)C1C.
What is the InChIKey of 4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid?
The InChIKey is KRJRCTIYWVWCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-5-4-8-18(12(10)3)16(21)17-14-7-6-13(15(19)20)9-11(14)2/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid?
4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-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 4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 62122751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).