N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide , CAS No.301307-07-3

CAS: 301307-07-3 Cat. No.: N982806 Molecular Weight: 269.290 EC Number: 144-518-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
• InChIKey: IZVXDKGYEUHJBT-UHFFFAOYSA-N
• INCHI: 1S/C16H15NO3/c18-16(10-12-4-2-1-3-5-12)17-13-6-7-14-15(11-13)20-9-8-19-14/h1-7,11H,8-10H2,(H,17,18)
• Molecular Weight: 269.290

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: Benzo-1,4-dioxanes N-arylamides Alkyl aryl ethers Para dioxins Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzodioxane - Phenylacetamide - N-arylamide - Alkyl aryl ether - Para-dioxin - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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: 269.290 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 269.105 Da
• Monoisotopic Mass: 269.105 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 328.000
• 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