Rwj 26240 , CAS No.99254-95-2

CAS: 99254-95-2 Cat. No.: R1011062 PubChem CID: 127269

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(CCC1=C(C=CC(=C1)OC)C#CC2=CC=CC=C2)N(C)CCC3=CC(=C(C=C3)OC)OC
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(2-phenylethynyl)phenyl]-N-methylbutan-2-amine
• InChIKey: HQDXNTRZJRNPLD-UHFFFAOYSA-N
• INCHI: 1S/C30H35NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,13,16-18,21-23H,11,14,19-20H2,1-5H3
• Isomeric SMILES: CC(CCC1=C(C=CC(=C1)OC)C#CC2=CC=CC=C2)N(C)CCC3=CC(=C(C=C3)OC)OC
• Alternate CAS: 99254-95-2
• PubChem CID: 127269
• MeSH Entry Terms: McN 5691;McN-5691;N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-N-dimethyl-2-(phenylethynyl)benzenepropanamine

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 Aralkylamines Alkyl aryl ethers Trialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenethylamine - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Tertiary amine - Tertiary aliphatic amine - Ether - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - 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: 457.600 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 457.262 Da
• Monoisotopic Mass: 457.262 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 633.000
• 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