2-(2-(4-(2-Methoxyphenyl)piperazin-1-yl)ethyl)isoindoline-1,3-dione - ≥95% , CAS No.99718-67-9

CAS: 99718-67-9 Cat. No.: M1058586 Molecular Weight: 365.44 PubChem CID: 8687453

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione
• InChIKey: JRSLARDFVUZKAD-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O3/c1-27-19-9-5-4-8-18(19)23-13-10-22(11-14-23)12-15-24-20(25)16-6-2-3-7-17(16)21(24)26/h2-9H,10-15H2,1H3
• Isomeric SMILES: COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=CC=CC=C4C3=O
• PubChem CID: 8687453
• Molecular Weight: 365.44

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 Phthalimides Aminophenyl ethers Methoxyanilines Isoindoles Phenoxy compounds Anisoles Methoxybenzenes Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines N-substituted carboxylic acid imides Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Phthalimide - Isoindolone - Isoindoline - Isoindole - Aminophenyl ether - Isoindole or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Ether - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Organonitrogen 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: 365.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 365.174 Da
• Monoisotopic Mass: 365.174 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 523.000
• 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