N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide , CAS No.1090196

CAS: 1090196 Cat. No.: N934079 Molecular Weight: 378.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])Cl
• IUPAC Name: N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
• InChIKey: GGQOVVCYIKFWMM-UHFFFAOYSA-N
• INCHI: 1S/C17H19ClN4O4/c1-2-20-7-9-21(10-8-20)14-4-3-12(11-13(14)18)19-17(23)15-5-6-16(26-15)22(24)25/h3-6,11H,2,7-10H2,1H3,(H,19,23)
• Molecular Weight: 378.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: N-arylpiperazines Phenylpiperazines 2-heteroaryl carboxamides Aniline and substituted anilines Dialkylarylamines Furoic acid and derivatives Nitroaromatic compounds Nitrofurans Chlorobenzenes N-alkylpiperazines Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organochlorides Organooxygen compounds Organic zwitterions Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - N-arylpiperazine - Phenylpiperazine - 2-heteroaryl carboxamide - Furoic acid or derivatives - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 2-nitrofuran - N-alkylpiperazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperazine - 1,4-diazinane - Furan - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Oxacycle - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organohalogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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: 378.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 378.109 Da
• Monoisotopic Mass: 378.109 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 509.000
• 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