3-(4-Methylpiperazin-1-yl)-1-(4-morpholinophenyl)pyrrolidine-2,5-dione , CAS No.302552-63-2

CAS: 302552-63-2 Cat. No.: M1244905 Molecular Weight: 358.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2CC(=O)N(C2=O)C3=CC=C(C=C3)N4CCOCC4
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
• InChIKey: ZPHLPHBATUTHSA-UHFFFAOYSA-N
• INCHI: 1S/C19H26N4O3/c1-20-6-8-22(9-7-20)17-14-18(24)23(19(17)25)16-4-2-15(3-5-16)21-10-12-26-13-11-21/h2-5,17H,6-14H2,1H3
• Molecular Weight: 358.4

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: Phenylpyrrolidines Alpha amino acids and derivatives Aniline and substituted anilines Dialkylarylamines N-methylpiperazines Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Trialkylamines Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Carboxylic acid imide, n-substituted - Piperazine - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrolidine - Pyrrole - Carboxylic acid imide - Dicarboximide - Tertiary aliphatic amine - Tertiary amine - Lactam - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - 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: 358.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 358.2 Da
• Monoisotopic Mass: 358.2 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 26
• 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