(E)-N-(3-(3-(Dimethylamino)acryloyl)phenyl)-N-methylacetamide - ≥95% , CAS No.1227694-88-3

CAS: 1227694-88-3 Cat. No.: N693195 Molecular Weight: 246.3 PubChem CID: 10198778

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)N(C)C1=CC=CC(=C1)C(=O)C=CN(C)C
• IUPAC Name: N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylacetamide
• InChIKey: CWHTXVLCGAQQRA-CMDGGOBGSA-N
• INCHI: 1S/C14H18N2O2/c1-11(17)16(4)13-7-5-6-12(10-13)14(18)8-9-15(2)3/h5-10H,1-4H3/b9-8+
• Isomeric SMILES: CC(=O)N(C)C1=CC=CC(=C1)C(=O)/C=C/N(C)C
• PubChem CID: 10198778
• Molecular Weight: 246.3

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: Benzoyl derivatives Aryl ketones Vinylogous amides Tertiary carboxylic acid amides Enones Acryloyl compounds Acetamides Trialkylamines Amino acids and derivatives Enamines Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Aryl ketone - Benzoyl - Enone - Acetamide - Vinylogous amide - Alpha,beta-unsaturated ketone - Tertiary carboxylic acid amide - Acryloyl-group - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Ketone - Amino acid or derivatives - Allylamine - Enamine - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - 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: 246.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 246.137 Da
• Monoisotopic Mass: 246.137 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1