3,4,5-trimethoxy-N-[4-(morpholin-4-yl)phenyl]benzamide - ≥98% , CAS No.102457-93-2

CAS: 102457-93-2 Cat. No.: T968694 Molecular Weight: 372.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)N3CCOCC3
• IUPAC Name: 3,4,5-trimethoxy-N-(4-morpholin-4-ylphenyl)benzamide
• InChIKey: DYVGIAICMPGKHL-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2O5/c1-24-17-12-14(13-18(25-2)19(17)26-3)20(23)21-15-4-6-16(7-5-15)22-8-10-27-11-9-22/h4-7,12-13H,8-11H2,1-3H3,(H,21,23)
• Molecular Weight: 372.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylmorpholines Benzamides Phenoxy compounds Methoxybenzenes Dialkylarylamines Benzoyl derivatives Anisoles Aniline and substituted anilines Alkyl aryl ethers Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenylmorpholine - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Oxazinane - Morpholine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 372.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 372.169 Da
• Monoisotopic Mass: 372.169 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 449.000
• 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