1-(4-Benzylpiperazinyl)-2-(2-thienyl)ethan-1-one , CAS No.349423-51-4

CAS: 349423-51-4 Cat. No.: B929100 Peso molecular: 300.43 PubChem CID: 4382783

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC2=CC=CC=C2)C(=O)CC3=CC=CS3
• IUPAC Name: 1-(4-benzylpiperazin-1-yl)-2-thiophen-2-ylethanone
• InChIKey: LLPOJMZAXQGFCR-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2OS/c20-17(13-16-7-4-12-21-16)19-10-8-18(9-11-19)14-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2
• Isómeros SMILES: C1CN(CCN1CC2=CC=CC=C2)C(=O)CC3=CC=CS3
• PubChem CID: 4382783
• Peso molecular: 300.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines N-alkylpiperazines Aralkylamines Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiophene - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 300.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 300.13 Da
• Monoisotopic Mass: 300.13 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 336.000
• 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