4-methyl-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide - ≥90% , CAS No.439094-48-1

CAS: 439094-48-1 Cat. No.: M945990 Peso molecular: 310.4 PubChem CID: 2768253

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C(=O)NC2=CN=C(C=C2)N3CCN(CC3)C
• IUPAC Name: 4-methyl-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide
• InChIKey: OMIOBAGHVFHLMN-UHFFFAOYSA-N
• INCHI: 1S/C18H22N4O/c1-14-3-5-15(6-4-14)18(23)20-16-7-8-17(19-13-16)22-11-9-21(2)10-12-22/h3-8,13H,9-12H2,1-2H3,(H,20,23)
• Isómeros SMILES: CC1=CC=C(C=C1)C(=O)NC2=CN=C(C=C2)N3CCN(CC3)C
• PubChem CID: 2768253
• Peso molecular: 310.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines p-Toluamides Benzamides Benzoyl derivatives Dialkylarylamines Aminopyridines and derivatives N-methylpiperazines Imidolactams Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Benzamide - Toluamide - P-toluamide - Benzoic acid or derivatives - Benzoyl - Dialkylarylamine - Toluene - Aminopyridine - N-methylpiperazine - N-alkylpiperazine - Pyridine - Imidolactam - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 310.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 310.179 Da
• Monoisotopic Mass: 310.179 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 386.000
• 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