3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-5-phenylcyclohex-2-en-1-one , CAS No.376605-33-3

CAS: 376605-33-3 Cat. No.: D983321 Molecular Weight: 351.45 PubChem CID: 2834826

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCNC2=CC(=O)CC(C2)C3=CC=CC=C3)OC
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenylcyclohex-2-en-1-one
• InChIKey: BOQQABBLHPYUEI-UHFFFAOYSA-N
• INCHI: 1S/C22H25NO3/c1-25-21-9-8-16(12-22(21)26-2)10-11-23-19-13-18(14-20(24)15-19)17-6-4-3-5-7-17/h3-9,12,15,18,23H,10-11,13-14H2,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1)CCNC2=CC(=O)CC(C2)C3=CC=CC=C3)OC
• PubChem CID: 2834826
• Molecular Weight: 351.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenethylamines Phenoxy compounds Anisoles Cyclohexenones Aralkylamines Alkyl aryl ethers Vinylogous amides Enamines Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenethylamine - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Cyclohexenone - Aralkylamine - Vinylogous amide - Ketone - Cyclic ketone - Secondary aliphatic amine - Enamine - Ether - Secondary amine - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 351.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 351.183 Da
• Monoisotopic Mass: 351.183 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 484.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1