1-Benzyl-3-(4-(4-morpholinyl)anilino)-2,5-pyrrolidinedione - ≥95% , CAS No.308101-58-8

CAS: 308101-58-8 Cat. No.: B1028969 Molecular Weight: 365.400 EC Number: 663-824-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC=C(C=C2)NC3CC(=O)N(C3=O)CC4=CC=CC=C4
• IUPAC Name: 1-benzyl-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
• InChIKey: GNMKEYURHSBEDV-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O3/c25-20-14-19(21(26)24(20)15-16-4-2-1-3-5-16)22-17-6-8-18(9-7-17)23-10-12-27-13-11-23/h1-9,19,22H,10-15H2
• Molecular Weight: 365.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Alpha amino acids and derivatives Phenylalkylamines Aniline and substituted anilines Dialkylarylamines Secondary alkylarylamines Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboximides Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Alpha-amino acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Tertiary amine - Lactam - Amino acid or derivatives - Oxacycle - Ether - Secondary amine - Dialkyl ether - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 365.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 365.174 Da
• Monoisotopic Mass: 365.174 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 521.000
• 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