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

C15H19ClN2O3 — CID 62123101

IUPAC4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN(C(=O)Nc2cc(Cl)ccc2C(=O)O)C1C
InChIInChI=1S/C15H19ClN2O3/c1-9-4-3-7-18(10(9)2)15(21)17-13-8-11(16)5-6-12(13)14(19)20/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyZONWKRYHCIHLJU-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.69
Rot. Bonds2

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

4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid (PubChem CID 62123101) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
PubChem CID62123101
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN(C(=O)Nc2cc(Cl)ccc2C(=O)O)C1C
InChIInChI=1S/C15H19ClN2O3/c1-9-4-3-7-18(10(9)2)15(21)17-13-8-11(16)5-6-12(13)14(19)20/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyZONWKRYHCIHLJU-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409900
2-chloro-5-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123451
(2R,3R)-N-[4-[[(2S,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 11897842
(2R,3R)-N-[4-[[(2R,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7329733
4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 62122751
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 81498187
(2R,3S)-N-[3-[[(2S,3R)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7223934
4-chloro-2-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 61199543
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
4-chloro-2-[[cyclopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 61194119
(2-amino-5-chlorophenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62123342

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid (CID 62123101) is 4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid is CC1CCCN(C(=O)Nc2cc(Cl)ccc2C(=O)O)C1C.
What is the InChIKey of 4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
The InChIKey is ZONWKRYHCIHLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-9-4-3-7-18(10(9)2)15(21)17-13-8-11(16)5-6-12(13)14(19)20/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid?
4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid has a molecular weight of 310.78 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 62123101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).