N-[1,4-dioxo-3-(4-phenyl-1-piperazinyl)-2-naphthalenyl]benzamide - ≥95% , CAS No.1640259-27-3

CAS: 1640259-27-3 Cat. No.: N998996 Molecular Weight: 437.500

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NC(=O)C5=CC=CC=C5
• IUPAC Name: N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]benzamide
• InChIKey: KPBWCZNRGRIOMM-UHFFFAOYSA-N
• INCHI: 1S/C27H23N3O3/c31-25-21-13-7-8-14-22(21)26(32)24(23(25)28-27(33)19-9-3-1-4-10-19)30-17-15-29(16-18-30)20-11-5-2-6-12-20/h1-14H,15-18H2,(H,28,33)
• Molecular Weight: 437.500

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: Naphthoquinones N-arylpiperazines Benzamides Quinones Aniline and substituted anilines Aryl ketones Dialkylarylamines Benzoyl derivatives Vinylogous amides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Enamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoquinone - Phenylpiperazine - N-arylpiperazine - Naphthalene - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Aryl ketone - Quinone - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Ketone - Azacycle - Carboxylic acid derivative - Enamine - Amine - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic 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: 437.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 437.174 Da
• Monoisotopic Mass: 437.174 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 786.000
• 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