2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid

C20H18N2O3 — CID 778217

IUPAC2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid
SMILESCc1ccc(NC(=O)Cc2cc(C(=O)O)c3ccccc3n2)c(C)c1
InChIInChI=1S/C20H18N2O3/c1-12-7-8-17(13(2)9-12)22-19(23)11-14-10-16(20(24)25)15-5-3-4-6-18(15)21-14/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZACFHUXCBGBLQB-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.73
Rot. Bonds4

About 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid

2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid (PubChem CID 778217) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid
PubChem CID778217
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid
SMILESCc1ccc(NC(=O)Cc2cc(C(=O)O)c3ccccc3n2)c(C)c1
InChIInChI=1S/C20H18N2O3/c1-12-7-8-17(13(2)9-12)22-19(23)11-14-10-16(20(24)25)15-5-3-4-6-18(15)21-14/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZACFHUXCBGBLQB-UHFFFAOYSA-N
XLogP3.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid (CID 778217) is 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid is Cc1ccc(NC(=O)Cc2cc(C(=O)O)c3ccccc3n2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid?
The InChIKey is ZACFHUXCBGBLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12-7-8-17(13(2)9-12)22-19(23)11-14-10-16(20(24)25)15-5-3-4-6-18(15)21-14/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid?
2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylanilino)-2-oxoethyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 778217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).