Davasaicin - ≥95% , CAS No.147497-64-1

CAS: 147497-64-1 Cat. No.: D1349363 Molecular Weight: 370.5

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)CCCNC(=O)CC2=CC(=C(C=C2)OCCN)OC)C
• IUPAC Name: 2-[4-(2-aminoethoxy)-3-methoxyphenyl]-N-[3-(3,4-dimethylphenyl)propyl]acetamide
• InChIKey: VVMIHZHLNJMAQP-UHFFFAOYSA-N
• INCHI: 1S/C22H30N2O3/c1-16-6-7-18(13-17(16)2)5-4-11-24-22(25)15-19-8-9-20(27-12-10-23)21(14-19)26-3/h6-9,13-14H,4-5,10-12,15,23H2,1-3H3,(H,24,25)
• Molecular Weight: 370.5

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: o-Xylenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Amino acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - Anisole - Phenol ether - Methoxybenzene - Xylene - O-xylene - Phenoxy compound - Alkyl aryl ether - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Carbonyl group - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic 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: 370.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 370.226 Da
• Monoisotopic Mass: 370.226 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 432.000
• 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