3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid

C14H14Cl2N2O3 — CID 114411862

IUPAC3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
SMILESCC1=CCN(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C14H14Cl2N2O3/c1-8-2-4-18(5-3-8)14(21)17-12-10(15)6-9(13(19)20)7-11(12)16/h2,6-7H,3-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyGQHPKTRJUHQBKF-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.88
Rot. Bonds2

About 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid

3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid (PubChem CID 114411862) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
PubChem CID114411862
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
SMILESCC1=CCN(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C14H14Cl2N2O3/c1-8-2-4-18(5-3-8)14(21)17-12-10(15)6-9(13(19)20)7-11(12)16/h2,6-7H,3-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyGQHPKTRJUHQBKF-UHFFFAOYSA-N
XLogP3.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
CID 114411913
3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
CID 82830554
3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82832976
N-(4-acetylphenyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115766537
N-(2-chloro-5-sulfamoylphenyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72858954
(2,6-dichloro-4-pyridinyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768420
3-methyl-3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 114411887
2-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 114411830
3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 114411947
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 113352939
2,2-dimethyl-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-oxobutanoic acid
CID 114411236
N-[4-(ethylcarbamoyl)phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72921925

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid (CID 114411862) is 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid is CC1=CCN(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)CC1.
What is the InChIKey of 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid?
The InChIKey is GQHPKTRJUHQBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-8-2-4-18(5-3-8)14(21)17-12-10(15)6-9(13(19)20)7-11(12)16/h2,6-7H,3-5H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid?
3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid has a molecular weight of 329.18 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114411862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).