Cyclodrine , CAS No.52109-93-0

CAS: 52109-93-0 Cat. No.: C1051778 Fórmula: C₁₉H₂₉NO₃ Peso molecular: 319.400

Storage

Room temperature

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

ANTAGONIST

Nombres e identificadores

Sonrisas canónicas

CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O

IUPAC Name

2-(diethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate

InChIKey

LMKPHJYTFHAGHK-UHFFFAOYSA-N

INCHI

1S/C19H29NO3/c1-3-20(4-2)14-15-23-18(21)17(16-10-6-5-7-11-16)19(22)12-8-9-13-19/h5-7,10-11,17,22H,3-4,8-9,12-15H2,1-2H3

Peso molecular

319.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Cyclopentanols Tertiary alcohols Trialkylamines Cyclic alcohols and derivatives Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Cyclopentanol - Cyclic alcohol - Tertiary alcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of 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

Propiedades químicas y físicas

• Peso molecular: 319.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 319.215 Da
• Monoisotopic Mass: 319.215 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 356.000
• 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