3-(4-(4-Methoxyphenyl)-1-piperazinyl)-1-(2-naphthyl)-1-propanone - ≥95% , CAS No.477328-87-3

CAS: 477328-87-3 Cat. No.: M974130 Molecular Weight: 374.48 EC Number: 646-676-6 PubChem CID: 3490010

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CCN(CC2)CCC(=O)C3=CC4=CC=CC=C4C=C3
• IUPAC Name: 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-naphthalen-2-ylpropan-1-one
• InChIKey: NGIYYMMYYSHHCL-UHFFFAOYSA-N
• INCHI: 1S/C24H26N2O2/c1-28-23-10-8-22(9-11-23)26-16-14-25(15-17-26)13-12-24(27)21-7-6-19-4-2-3-5-20(19)18-21/h2-11,18H,12-17H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)N2CCN(CC2)CCC(=O)C3=CC4=CC=CC=C4C=C3
• PubChem CID: 3490010
• Molecular Weight: 374.48

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 Naphthalenes Aminophenyl ethers Methoxyanilines Methoxybenzenes Dialkylarylamines Aryl alkyl ketones Anisoles Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers Beta-amino ketones Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Naphthalene - Aminophenyl ether - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Aryl ketone - Aryl alkyl ketone - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - N-alkylpiperazine - Alkyl aryl ether - Beta-aminoketone - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Organic oxide - Organic nitrogen compound - Organic oxygen 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: 374.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 374.199 Da
• Monoisotopic Mass: 374.199 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 495.000
• 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