N-[4-(diethylamino)phenyl]-2-furancarboxamide , CAS No.675057

CAS: 675057 Cat. No.: N1015746 Molecular Weight: 258.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)NC(=O)C2=CC=CO2
• IUPAC Name: N-[4-(diethylamino)phenyl]furan-2-carboxamide
• InChIKey: MTRAVDMFUGBQBM-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O2/c1-3-17(4-2)13-9-7-12(8-10-13)16-15(18)14-6-5-11-19-14/h5-11H,3-4H2,1-2H3,(H,16,18)
• Molecular Weight: 258.320

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: Furoic acid and derivatives Dialkylarylamines Aniline and substituted anilines 2-heteroaryl carboxamides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - 2-heteroaryl carboxamide - Furoic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Furan - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 258.320 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 258.137 Da
• Monoisotopic Mass: 258.137 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 284.000
• 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