N-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide , CAS No.332945-53-6

CAS: 332945-53-6 Cat. No.: N1037739 PubChem CID: 2861182

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: N-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
• InChIKey: BTOUAEVJKDGETI-UHFFFAOYSA-N
• INCHI: 1S/C18H20N4O4/c1-26-17-8-2-14(3-9-17)19-18(23)21-12-10-20(11-13-21)15-4-6-16(7-5-15)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)
• Isomeric SMILES: COC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 2861182

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 N-phenylureas Piperazine carboxamides Nitrobenzenes Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Dialkylarylamines Alkyl aryl ethers Ureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - N-phenylurea - Nitrobenzene - Piperazine-1-carboxamide - Methoxyaniline - Methoxybenzene - Anisole - Aniline or substituted anilines - Dialkylarylamine - Phenol ether - Phenoxy compound - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Carbonic acid derivative - Urea - Tertiary amine - Ether - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic zwitterion - Amine - 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: 356.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 356.148 Da
• Monoisotopic Mass: 356.148 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 474.000
• 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