4-((3,4-dimethoxyphenethyl)amino)-1-ethyl-3-nitroquinolin-2(1H)-one , CAS No.433309-56-9

CAS: 433309-56-9 Cat. No.: D981656 Molecular Weight: 397.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])NCCC3=CC(=C(C=C3)OC)OC
• IUPAC Name: 4-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-3-nitroquinolin-2-one
• InChIKey: SHPBGXDFDVJEKA-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O5/c1-4-23-16-8-6-5-7-15(16)19(20(21(23)25)24(26)27)22-12-11-14-9-10-17(28-2)18(13-14)29-3/h5-10,13,22H,4,11-12H2,1-3H3
• Molecular Weight: 397.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Nitroquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroquinolines and derivatives
• Alternative Parents: 4-aminoquinolines Hydroquinolones Hydroquinolines Dimethoxybenzenes Phenethylamines Phenoxy compounds Anisoles Nitroaromatic compounds Secondary alkylarylamines Pyridinones Alkyl aryl ethers Aminopyridines and derivatives Aralkylamines Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Aminoquinoline - 4-aminoquinoline - Dihydroquinolone - Dimethoxybenzene - O-dimethoxybenzene - Dihydroquinoline - Phenethylamine - Phenol ether - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Anisole - Aralkylamine - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Aminopyridine - Pyridinone - Pyridine - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Heteroaromatic compound - Organic nitro compound - Lactam - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Azacycle - Ether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety.
• 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: 397.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 397.164 Da
• Monoisotopic Mass: 397.164 Da
• Topological Polar Surface Area: 96.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 632.000
• 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