3-Ethyl 6-methyl 4-[(3-methoxyphenyl)amino]quinoline-3,6-dicarboxylate , CAS No.371210-23-0

CAS: 371210-23-0 Cat. No.: E928235 Molecular Weight: 380.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C2C=CC(=CC2=C1NC3=CC(=CC=C3)OC)C(=O)OC
• IUPAC Name: 3-O-ethyl 6-O-methyl 4-(3-methoxyanilino)quinoline-3,6-dicarboxylate
• InChIKey: PKBGPESYPZSFEV-UHFFFAOYSA-N
• INCHI: 1S/C21H20N2O5/c1-4-28-21(25)17-12-22-18-9-8-13(20(24)27-3)10-16(18)19(17)23-14-6-5-7-15(11-14)26-2/h5-12H,4H2,1-3H3,(H,22,23)
• Molecular Weight: 380.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminophenyl ethers Methoxyanilines Pyridinecarboxylic acids Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Aminopyridines and derivatives Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Vinylogous amides Amino acids and derivatives Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Aniline or substituted anilines - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Aminopyridine - Pyridine - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Methyl ester - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Ether - Carboxylic acid derivative - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 380.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 380.137 Da
• Monoisotopic Mass: 380.137 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 543.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1