Ethanol, 2-[2-[4-[(3-phenoxyphenyl)methyl]-1-piperazinyl]ethoxy]- , CAS No.E669156

CAS: E669156 Cat. No.: E669156 Molecular Weight: 356.5 PubChem CID: 11688990

Synonyms

ZK 756326 | Ethanol, 2-[2-[4-[(3-phenoxyphenyl)methyl]-1-piperazinyl]ethoxy]- | ZK-756326 | 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol | 2-(2-(4-(3-phenoxybenzyl)piperazin-1-yl)ethoxy)ethanol | GTPL813 | CHEBI:92988 | BCP20725 | EX-A24

Storage

Room temperature

Specifications

Synonyms

ZK 756326 | Ethanol, 2-[2-[4-[(3-phenoxyphenyl)methyl]-1-piperazinyl]ethoxy]- | ZK-756326 | 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol | 2-(2-(4-(3-phenoxybenzyl)piperazin-1-yl)ethoxy)ethanol | GTPL813 | CHEBI:92988 | BCP20725 | EX-A24

Storage

Room temperature

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCOCCO)CC2=CC(=CC=C2)OC3=CC=CC=C3
• IUPAC Name: 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol
• InChIKey: SHDFUNGIHDOLQM-UHFFFAOYSA-N
• INCHI: 1S/C21H28N2O3/c24-14-16-25-15-13-22-9-11-23(12-10-22)18-19-5-4-8-21(17-19)26-20-6-2-1-3-7-20/h1-8,17,24H,9-16,18H2
• Isomeric SMILES: C1CN(CCN1CCOCCO)CC2=CC(=CC=C2)OC3=CC=CC=C3
• PubChem CID: 11688990
• Molecular Weight: 356.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines N-alkylpiperazines Aralkylamines Trialkylamines Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Associated Targets(Human)

CCR8 Tchem C-C chemokine receptor type 8 (0 Activities)

Discover Target: CCR8

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 356.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 356.21 Da
• Monoisotopic Mass: 356.21 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 368.000
• 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