N-phenethyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide , CAS No.304888-44-6

CAS: 304888-44-6 Cat. No.: N1047355 Molecular Weight: 283.33 PubChem CID: 2788356

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(OC2=CC=CC=C2O1)C(=O)NCCC3=CC=CC=C3
• IUPAC Name: N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• InChIKey: PWFBNCWOWNHDMF-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO3/c19-17(18-11-10-13-6-2-1-3-7-13)16-12-20-14-8-4-5-9-15(14)21-16/h1-9,16H,10-12H2,(H,18,19)
• Isomeric SMILES: C1C(OC2=CC=CC=C2O1)C(=O)NCCC3=CC=CC=C3
• PubChem CID: 2788356
• Molecular Weight: 283.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Para dioxins Benzene and substituted derivatives Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Para-dioxin - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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: 283.320 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 283.121 Da
• Monoisotopic Mass: 283.121 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 341.000
• 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: 1