N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,6-dimethylphenyl)piperazine-1-carboxamide , CAS No.865659-68-3

CAS: 865659-68-3 Cat. No.: N965412 Molecular Weight: 367.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)C)N2CCN(CC2)C(=O)NC3=CC4=C(C=C3)OCCO4
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,6-dimethylphenyl)piperazine-1-carboxamide
• InChIKey: AHRRJYCTHQNFIJ-UHFFFAOYSA-N
• INCHI: 1S/C21H25N3O3/c1-15-4-3-5-16(2)20(15)23-8-10-24(11-9-23)21(25)22-17-6-7-18-19(14-17)27-13-12-26-18/h3-7,14H,8-13H2,1-2H3,(H,22,25)
• Molecular Weight: 367.400

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 Benzo-1,4-dioxanes Piperazine carboxamides m-Xylenes Dialkylarylamines Aniline and substituted anilines Alkyl aryl ethers Para dioxins Ureas Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Benzo-1,4-dioxane - Benzodioxane - Piperazine-1-carboxamide - M-xylene - Xylene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Para-dioxin - Benzenoid - Monocyclic benzene moiety - Carbonic acid derivative - Urea - Tertiary amine - Ether - Oxacycle - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - 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: 367.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 367.19 Da
• Monoisotopic Mass: 367.19 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 499.000
• 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