N-(4-((Pyridin-3-ylmethyl)carbamoyl)phenyl)furan-2-carboxamide - ≥97% , CAS No.461014-87-9

CAS: 461014-87-9 Cat. No.: N945413 Molecular Weight: 321.300

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)CNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CO3
• IUPAC Name: N-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
• InChIKey: CWMJPRGCLXYDLV-UHFFFAOYSA-N
• INCHI: 1S/C18H15N3O3/c22-17(20-12-13-3-1-9-19-11-13)14-5-7-15(8-6-14)21-18(23)16-4-2-10-24-16/h1-11H,12H2,(H,20,22)(H,21,23)
• Molecular Weight: 321.300

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: Benzamides Furoic acid and derivatives Benzoyl derivatives 2-heteroaryl carboxamides Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Benzamide - Benzoic acid or derivatives - 2-heteroaryl carboxamide - Furoic acid or derivatives - Benzoyl - Pyridine - Furan - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen 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: 321.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 321.111 Da
• Monoisotopic Mass: 321.111 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 435.000
• 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