N-(4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}phenyl)acetamide , CAS No.370846-47-2

CAS: 370846-47-2 Cat. No.: N996619 Molecular Weight: 304.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)OC(OC2=O)(C)C
• IUPAC Name: N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
• InChIKey: AKOMKMYVNZKEBU-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O5/c1-9(18)17-11-6-4-10(5-7-11)16-8-12-13(19)21-15(2,3)22-14(12)20/h4-8,16H,1-3H3,(H,17,18)
• Molecular Weight: 304.300

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: N-acetylarylamines Aniline and substituted anilines Secondary alkylarylamines Ketals 1,3-dioxanes Dicarboxylic acids and derivatives Vinylogous amides Acetamides Enoate esters Secondary carboxylic acid amides Lactones Amino acids and derivatives Oxacyclic compounds Allylamines Enamines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - N-arylamide - Aniline or substituted anilines - Ketal - Secondary aliphatic/aromatic amine - Meta-dioxane - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Allylamine - Enamine - Oxacycle - Organoheterocyclic compound - Secondary amine - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic 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: 304.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 304.106 Da
• Monoisotopic Mass: 304.106 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 482.000
• 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