1,3-Benzodioxol-5-yl[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone , CAS No.47554-31-4

CAS: 47554-31-4 Cat. No.: B999705 Molecular Weight: 368.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC5=C(C=C4)OCO5
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
• InChIKey: LCUFCEPQSSYQHR-UHFFFAOYSA-N
• INCHI: 1S/C20H20N2O5/c23-20(15-2-4-17-19(10-15)27-13-25-17)22-7-5-21(6-8-22)11-14-1-3-16-18(9-14)26-12-24-16/h1-4,9-10H,5-8,11-13H2
• Molecular Weight: 368.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: N-alkylpiperazines Aralkylamines Benzenoids Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aralkylamine - N-alkylpiperazine - Benzenoid - Piperazine - 1,4-diazinane - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 368.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 368.137 Da
• Monoisotopic Mass: 368.137 Da
• Topological Polar Surface Area: 60.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 538.000
• 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