N-(2-Chloro-6-((3-(hydroxymethyl)pyrrolidin-1-yl)methyl)pyridin-3-yl)pivalamide , CAS No.1203499-44-8

CAS: 1203499-44-8 Cat. No.: N166454 Peso molecular: 325.83 PubChem CID: 46737899

Synonyms

MFCD13176632 | N-(2-chloro-6-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-3-yl)-2,2-dimethylpropanamide | N-(2-CHLORO-6-((3-(HYDROXYMETHYL)PYRROLIDIN-1-YL)-METHYL)PYRIDIN-3-YL)PIVALAMIDE | N-(2-Chloro-6-((3-(hydroxymethyl)pyrrolidin-1-yl)methyl)pyrid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD13176632 | N-(2-chloro-6-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-3-yl)-2, 2-dimethylpropanamide | N-(2-CHLORO-6-((3-(HYDROXYMETHYL)PYRROLIDIN-1-YL)-METHYL)PYRIDIN-3-YL)PIVALAMIDE | N-(2-Chloro-6-((3-(hydroxymethyl)pyrrolidin-1-yl)methyl)pyrid

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C(=O)NC1=C(N=C(C=C1)CN2CCC(C2)CO)Cl
• IUPAC Name: N-[2-chloro-6-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyridin-3-yl]-2,2-dimethylpropanamide
• InChIKey: KAPXUZRLJJZKPJ-UHFFFAOYSA-N
• INCHI: 1S/C16H24ClN3O2/c1-16(2,3)15(22)19-13-5-4-12(18-14(13)17)9-20-7-6-11(8-20)10-21/h4-5,11,21H,6-10H2,1-3H3,(H,19,22)
• Isómeros SMILES: CC(C)(C)C(=O)NC1=C(N=C(C=C1)CN2CCC(C2)CO)Cl
• WGK Alemania: 3
• PubChem CID: 46737899
• Peso molecular: 325.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass 2-pyridylmethylamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: 2-pyridylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-substituted-2-pyridinylmethylamines
• Alternative Parents: N-arylamides 2-halopyridines Aralkylamines N-alkylpyrrolidines Aryl chlorides 1,3-aminoalcohols Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 6-substituted-2-pyridinylmethylamine - N-arylamide - 2-halopyridine - Aralkylamine - Aryl chloride - Aryl halide - N-alkylpyrrolidine - 1,3-aminoalcohol - Heteroaromatic compound - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Alcohol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organooxygen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 6-substituted-2-pyridinylmethylamines. These are aromatic heterocyclic compounds contaning a pyridine ring which is substituted at the 2-position with a methylamine, and at the 6-position with any non-hydrogen atom.
• 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: 325.830 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 325.156 Da
• Monoisotopic Mass: 325.156 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 386.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1