1-[4-[4-[[2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone , CAS No.1186622-98-9

CAS: 1186622-98-9 Cat. No.: D669846 Molecular Weight: 432.5 PubChem CID: 44225855

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 3.9

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3OC(OC3)(C)C4C(F)=CC(F)=CC=4
• IUPAC Name: 1-[4-[4-[[2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• InChIKey: VVAHJSXAXRVBPR-UHFFFAOYSA-N
• INCHI: 1S/C23H26F2N2O4/c1-16(28)26-9-11-27(12-10-26)18-4-6-19(7-5-18)29-14-20-15-30-23(2,31-20)21-8-3-17(24)13-22(21)25/h3-8,13,20H,9-12,14-15H2,1-2H3
• Isomeric SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(C)C4=C(C=C(C=C4)F)F
• PubChem CID: 44225855
• Molecular Weight: 432.5

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 Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Dialkylarylamines Alkyl aryl ethers Fluorobenzenes Ketals Aryl fluorides Acetamides Tertiary carboxylic acid amides 1,3-dioxolanes Amino acids and derivatives Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Phenol ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Ketal - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Acetamide - Tertiary carboxylic acid amide - Meta-dioxolane - Amino acid or derivatives - Carboxamide group - Tertiary amine - Azacycle - Carboxylic acid derivative - Acetal - Oxacycle - Ether - Organic nitrogen compound - Organohalogen compound - Organopnictogen compound - Carbonyl group - Amine - Organic oxygen compound - Organofluoride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen 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