(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)(morpholino)methanone , CAS No.349442-49-5

CAS: 349442-49-5 Cat. No.: B983234 Peso molecular: 333.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)N4CCOCC4
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-morpholin-4-ylmethanone
• InChIKey: UOCIBVXSMNJOKT-UHFFFAOYSA-N
• INCHI: 1S/C17H23N3O4/c21-17(20-7-9-22-10-8-20)19-5-3-18(4-6-19)12-14-1-2-15-16(11-14)24-13-23-15/h1-2,11H,3-10,12-13H2
• Peso molecular: 333.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Piperazine carboxamides Morpholine carboxylic acids and derivatives N-alkylpiperazines Aralkylamines Benzenoids Ureas Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Morpholine-4-carboxylic acid or derivatives - Piperazine-1-carboxamide - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Morpholine - Oxazinane - Benzenoid - Piperazine - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Urea - Azacycle - Ether - Oxacycle - Dialkyl ether - Acetal - Organopnictogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 333.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 333.169 Da
• Monoisotopic Mass: 333.169 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 436.000
• 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