3-[(4-Methoxyphenyl)amino]-1-phenylpyrrolidine-2,5-dione , CAS No.37910-31-9

CAS: 37910-31-9 Cat. No.: M981631 Molecular Weight: 296.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2CC(=O)N(C2=O)C3=CC=CC=C3
• IUPAC Name: 3-(4-methoxyanilino)-1-phenylpyrrolidine-2,5-dione
• InChIKey: VHDNFTHAKLJHAT-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O3/c1-22-14-9-7-12(8-10-14)18-15-11-16(20)19(17(15)21)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3
• Molecular Weight: 296.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Alpha amino acids and derivatives Methoxyanilines Aminophenyl ethers Phenylalkylamines Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Alkyl aryl ethers Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Methoxyaniline - Aminophenyl ether - Aniline or substituted anilines - Phenylalkylamine - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Secondary aliphatic/aromatic amine - Alkyl aryl ether - 2-pyrrolidone - Benzenoid - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Lactam - Amino acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 296.320 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 296.116 Da
• Monoisotopic Mass: 296.116 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 412.000
• 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