(2E)-3-(3,4-dimethoxyphenyl)-N-[4-(morpholin-4-yl)phenyl]prop-2-enamide , CAS No.301304-79-0

CAS: 301304-79-0 Cat. No.: E949011 Molecular Weight: 368.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=C(C=C2)N3CCOCC3)OC
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
• InChIKey: GCXRTFQDUXBEJN-ONNFQVAWSA-N
• INCHI: 1S/C21H24N2O4/c1-25-19-9-3-16(15-20(19)26-2)4-10-21(24)22-17-5-7-18(8-6-17)23-11-13-27-14-12-23/h3-10,15H,11-14H2,1-2H3,(H,22,24)/b10-4+
• Molecular Weight: 368.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Cinnamic acid amides Dimethoxybenzenes Anilides Styrenes Aniline and substituted anilines Anisoles Dialkylarylamines Phenoxy compounds N-arylamides Alkyl aryl ethers Amino acids and derivatives Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid amide - Cinnamic acid or derivatives - Phenylmorpholine - Dimethoxybenzene - O-dimethoxybenzene - Anilide - Phenol ether - Phenoxy compound - Styrene - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Anisole - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 368.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 368.174 Da
• Monoisotopic Mass: 368.174 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 485.000
• 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