N-propylpiperidine-2-carboxamide hydrochloride , CAS No.444992-97-6

CAS: 444992-97-6 Cat. No.: N963512 Molecular Weight: 206.72 PubChem CID: 53410914

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCNC(=O)C1CCCCN1.Cl
• IUPAC Name: N-propylpiperidine-2-carboxamide;hydrochloride
• InChIKey: RHXRYOOOHONYDT-UHFFFAOYSA-N
• INCHI: 1S/C9H18N2O.ClH/c1-2-6-11-9(12)8-5-3-4-7-10-8;/h8,10H,2-7H2,1H3,(H,11,12);1H
• Isomeric SMILES: CCCNC(=O)C1CCCCN1.Cl
• PubChem CID: 53410914
• Molecular Weight: 206.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Piperidinecarboxamides Quaternary ammonium salts Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - 2-piperidinecarboxamide - Piperidinecarboxamide - Piperidine - Quaternary ammonium salt - Carboxamide group - Secondary carboxylic acid amide - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic chloride salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic zwitterion - Organic salt - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 206.710 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 206.119 Da
• Monoisotopic Mass: 206.119 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 147.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3