Agn-PC-006uzm , CAS No.186022-53-7

CAS: 186022-53-7 Cat. No.: A978425 Molecular Weight: 380.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)O
• IUPAC Name: 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid
• InChIKey: OMCWIVZSDHKRRQ-UHFFFAOYSA-N
• INCHI: 1S/C23H28N2O3/c1-2-21(26)25(20-11-7-4-8-12-20)23(22(27)28)14-17-24(18-15-23)16-13-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3,(H,27,28)
• Molecular Weight: 380.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Fentanyls

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Fentanyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Fentanyls
• Alternative Parents: N-acyl-L-alpha-amino acids Piperidinecarboxylic acids Phenethylamines Anilides Aralkylamines Tertiary carboxylic acid amides Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fentanyl - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid or derivatives - Phenethylamine - Piperidinecarboxylic acid - Anilide - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Amino acid - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fentanyls. These are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton.
• 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: 380.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 380.21 Da
• Monoisotopic Mass: 380.21 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 516.000
• 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