Ethyl 5-cyano-6-[(2-methoxybenzyl)amino]-2-phenylnicotinate - ≥90% , CAS No.477866-14-1

CAS: 477866-14-1 Cat. No.: E958936 Molecular Weight: 387.44 PubChem CID: 1489426

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N=C(C(=C1)C#N)NCC2=CC=CC=C2OC)C3=CC=CC=C3
• IUPAC Name: ethyl 5-cyano-6-[(2-methoxyphenyl)methylamino]-2-phenylpyridine-3-carboxylate
• InChIKey: VNHBXOMOKKNTQC-UHFFFAOYSA-N
• INCHI: 1S/C23H21N3O3/c1-3-29-23(27)19-13-18(14-24)22(26-21(19)16-9-5-4-6-10-16)25-15-17-11-7-8-12-20(17)28-2/h4-13H,3,15H2,1-2H3,(H,25,26)
• Isomeric SMILES: CCOC(=O)C1=C(N=C(C(=C1)C#N)NCC2=CC=CC=C2OC)C3=CC=CC=C3
• PubChem CID: 1489426
• Molecular Weight: 387.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzylaminopyridines
• Alternative Parents: Phenylpyridines Pyridinecarboxylic acids Phenoxy compounds 3-pyridinecarbonitriles Anisoles Methoxybenzenes Secondary alkylarylamines Alkyl aryl ethers Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Nitriles Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - 2-phenylpyridine - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Phenoxy compound - Anisole - 3-pyridinecarbonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aminopyridine - Imidolactam - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Secondary amine - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine group.
• 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: 387.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 387.158 Da
• Monoisotopic Mass: 387.158 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 569.000
• 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