N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide , CAS No.478259-79-9

CAS: 478259-79-9 Cat. No.: N974159 Molecular Weight: 298.39 PubChem CID: 3751552

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(CC)C(=O)C1=CNC(=C1)C(=O)NCC2=CC=CC=C2
• IUPAC Name: N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide
• InChIKey: HLIYIGOVMSSKBC-UHFFFAOYSA-N
• INCHI: 1S/C18H22N2O2/c1-3-14(4-2)17(21)15-10-16(19-12-15)18(22)20-11-13-8-6-5-7-9-13/h5-10,12,14,19H,3-4,11H2,1-2H3,(H,20,22)
• Isomeric SMILES: CCC(CC)C(=O)C1=CNC(=C1)C(=O)NCC2=CC=CC=C2
• PubChem CID: 3751552
• Molecular Weight: 298.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Pyrrole carboxamides Aryl alkyl ketones Substituted pyrroles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - 2-heteroaryl carboxamide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Ketone - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group.
• 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: 298.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 298.168 Da
• Monoisotopic Mass: 298.168 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 373.000
• 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