4-(3-Nitro-4-piperazin-1-ylbenzoyl)morpholine , CAS No.524034-47-7

CAS: 524034-47-7 Cat. No.: N1001060 PubChem CID: 2939922

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=C(C=C(C=C2)C(=O)N3CCOCC3)[N+](=O)[O-]
• IUPAC Name: morpholin-4-yl-(3-nitro-4-piperazin-1-ylphenyl)methanone
• InChIKey: PLQKRKODRQRDGR-UHFFFAOYSA-N
• INCHI: 1S/C15H20N4O4/c20-15(18-7-9-23-10-8-18)12-1-2-13(14(11-12)19(21)22)17-5-3-16-4-6-17/h1-2,11,16H,3-10H2
• Isomeric SMILES: C1CN(CCN1)C2=C(C=C(C=C2)C(=O)N3CCOCC3)[N+](=O)[O-]
• PubChem CID: 2939922

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminobenzamides Benzamides Morpholine carboxylic acids and derivatives Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkylamines Dialkyl ethers Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aminobenzamide - Aminobenzoic acid or derivatives - Nitrobenzene - Benzamide - Benzoic acid or derivatives - Morpholine-4-carboxylic acid or derivatives - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Morpholine - Benzenoid - Oxazinane - Tertiary carboxylic acid amide - Tertiary amine - C-nitro compound - Carboxamide group - Organic nitro compound - Amino acid or derivatives - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Ether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organic oxide - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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

Chemical and Physical Properties

• Molecular Weight: 320.340 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 320.148 Da
• Monoisotopic Mass: 320.148 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 430.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1