N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide , CAS No.216467

CAS: 216467 Cat. No.: N950047 Molecular Weight: 467.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• InChIKey: WVUNYSQLFKLYNI-UHFFFAOYSA-N
• INCHI: 1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)
• Molecular Weight: 467.900

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: Aniline and substituted anilines N-arylamides Alkyl aryl ethers Aminopyridines and derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Secondary amines Nitriles Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Aniline or substituted anilines - N-arylamide - Alkyl aryl ether - Fluorobenzene - Aminopyridine - Halobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Secondary amine - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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: 467.900 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 467.152 Da
• Monoisotopic Mass: 467.152 Da
• Topological Polar Surface Area: 90.300 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 729.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1