KF 4317 , CAS No.76805-48-6

CAS: 76805-48-6 Cat. No.: K976608 Molecular Weight: 356.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(CCC1=CC=CC=C1)NCC(COC2=CC=C(C=C2)CC(=O)N)O
• IUPAC Name: 2-[4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]acetamide
• InChIKey: QUGGJYHUFSNFIO-UHFFFAOYSA-N
• INCHI: 1S/C21H28N2O3/c1-16(7-8-17-5-3-2-4-6-17)23-14-19(24)15-26-20-11-9-18(10-12-20)13-21(22)25/h2-6,9-12,16,19,23-24H,7-8,13-15H2,1H3,(H2,22,25)
• Molecular Weight: 356.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylacetamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Phenoxy compounds Phenol ethers Aralkylamines Alkyl aryl ethers Secondary alcohols Primary carboxylic acid amides Amino acids and derivatives 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - Phenoxy compound - Phenol ether - Aralkylamine - Alkyl aryl ether - Secondary alcohol - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - 1,2-aminoalcohol - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic 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: 356.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 356.21 Da
• Monoisotopic Mass: 356.21 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1