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

C14H14Cl2N2O3 — CID 114411913

IUPAC3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
SMILESCC1=CCN(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C14H14Cl2N2O3/c1-8-2-4-18(5-3-8)14(21)17-12-10(13(19)20)6-9(15)7-11(12)16/h2,6-7H,3-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyAITMFHKNQNHSFU-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.88
Rot. Bonds2

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

3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid (PubChem CID 114411913) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
PubChem CID114411913
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
SMILESCC1=CCN(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C14H14Cl2N2O3/c1-8-2-4-18(5-3-8)14(21)17-12-10(13(19)20)6-9(15)7-11(12)16/h2,6-7H,3-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyAITMFHKNQNHSFU-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-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
CID 114411862
3,5-dichloro-2-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61188726
3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 61206711
N-(2-chloro-5-sulfamoylphenyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72858954
N-(4-acetylphenyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115766537
3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
CID 43153770
3,5-dichloro-2-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 55122374
3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 114411947
3,5-dichloro-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 43153756
(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852172
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687670

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid (CID 114411913) is 3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid is CC1=CCN(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)CC1.
What is the InChIKey of 3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid?
The InChIKey is AITMFHKNQNHSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-8-2-4-18(5-3-8)14(21)17-12-10(13(19)20)6-9(15)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-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid?
3,5-dichloro-2-[(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-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114411913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).