2-methyl-N-(piperidin-4-yl)furan-3-carboxamide , CAS No.953733-17-0

CAS: 953733-17-0 Cat. No.: M1231062 Molecular Weight: 208.26 EC Number: 867-792-5

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=CO1)C(=O)NC2CCNCC2
• IUPAC Name: 2-methyl-N-piperidin-4-ylfuran-3-carboxamide
• InChIKey: MJBWSHYQUGAPIA-UHFFFAOYSA-N
• INCHI: 1S/C11H16N2O2/c1-8-10(4-7-15-8)11(14)13-9-2-5-12-6-3-9/h4,7,9,12H,2-3,5-6H2,1H3,(H,13,14)
• Molecular Weight: 208.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furan-3-carboxylic acid and derivatives
• Alternative Parents: Furancarboxamides Piperidines N-acyl amines Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Dialkylamines Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan-3-carboxylic acid or derivatives - Furancarboxamide - Piperidine - N-acyl-amine - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furan-3-carboxylic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof at the ring 3-position.
• 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: 208.260 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 208.121 Da
• Monoisotopic Mass: 208.121 Da
• Topological Polar Surface Area: 54.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 227.000
• 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