N-(tert-butyl)-6-(4-methylpiperazin-1-yl)-4-(o-tolyl)nicotinamide - ≥97% , CAS No.881743-64-2

CAS: 881743-64-2 Cat. No.: N944622 Molecular Weight: 366.5 PubChem CID: 11660631

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C2=CC(=NC=C2C(=O)NC(C)(C)C)N3CCN(CC3)C
• IUPAC Name: N-tert-butyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• InChIKey: YHLMFPXIBLVCHL-UHFFFAOYSA-N
• INCHI: 1S/C22H30N4O/c1-16-8-6-7-9-17(16)18-14-20(26-12-10-25(5)11-13-26)23-15-19(18)21(27)24-22(2,3)4/h6-9,14-15H,10-13H2,1-5H3,(H,24,27)
• PubChem CID: 11660631
• Molecular Weight: 366.5

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: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Phenylpyridines Nicotinamides Dialkylarylamines Aminopyridines and derivatives Toluenes N-methylpiperazines Imidolactams Heteroaromatic compounds Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Aminopyridine - Toluene - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 366.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 366.242 Da
• Monoisotopic Mass: 366.242 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 495.000
• 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