(+/-)-N-3-Benzylnirvanol - ≥98% , CAS No.93879-40-4

CAS: 93879-40-4 Cat. No.: N341027 Formula: C₁₈H₁₈N₂O₂ Molecular Weight: 294.35

GRADE & PURITY ≥98%

Synonyms

5-Ethyl-5-phenyl-3-(phenylmethyl)-2,4-imidazolidinedione | 3-Benzyl-5-ethyl-5-phenyl-hydantoin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A potent and selective human CYP2C19 inhibitor.

Specifications

Synonyms

5-Ethyl-5-phenyl-3-(phenylmethyl)-2,4-imidazolidinedione | 3-Benzyl-5-ethyl-5-phenyl-hydantoin

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Pubchem Sid

488195009

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195009

Canonical Smiles

CCC1(C(=O)N(C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3

IUPAC Name

3-benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione

InChIKey

ZMZDHUHMXXALFX-UHFFFAOYSA-N

INCHI

1S/C18H18N2O2/c1-2-18(15-11-7-4-8-12-15)16(21)20(17(22)19-18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,19,22)

Isomeric SMILES

CCC1(C(=O)N(C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3

Molecular Weight

294.35

Reaxy-Rn

283148

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=283148&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives N-acyl ureas Benzene and substituted derivatives Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - N-acyl urea - Ureide - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Chloroform and DMSO
• Melt Point(°C): 134-136° C
• Molecular Weight: 294.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 294.137 Da
• Monoisotopic Mass: 294.137 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 425.000
• 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