N-[4-[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropoxy]phenyl]-N-methylacetamide , CAS No.694515-40-7

CAS: 694515-40-7 Cat. No.: N965541 Molecular Weight: 386.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)N(C)C1=CC=C(C=C1)OCC(COC2=CC=C(C=C2)N(C)C(=O)C)O
• IUPAC Name: N-[4-[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropoxy]phenyl]-N-methylacetamide
• InChIKey: WLAXEVZLRFIKDW-UHFFFAOYSA-N
• INCHI: 1S/C21H26N2O5/c1-15(24)22(3)17-5-9-20(10-6-17)27-13-19(26)14-28-21-11-7-18(8-12-21)23(4)16(2)25/h5-12,19,26H,13-14H2,1-4H3
• Molecular Weight: 386.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Tertiary carboxylic acid amides Acetamides Secondary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Phenoxy compound - Phenol ether - Alkyl aryl ether - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - Secondary alcohol - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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: 386.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 386.184 Da
• Monoisotopic Mass: 386.184 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 455.000
• 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