N-(2-Chloroethyl)-N'-[2-(2-pyridinyl)ethyl]urea , CAS No.42471-42-1

CAS: 42471-42-1 Cat. No.: N1044306 Molecular Weight: 227.7 PubChem CID: 13149880

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)CCNC(=O)NCCCl
• IUPAC Name: 1-(2-chloroethyl)-3-(2-pyridin-2-ylethyl)urea
• InChIKey: SMKIWKDSJWTNOO-UHFFFAOYSA-N
• INCHI: 1S/C10H14ClN3O/c11-5-8-14-10(15)13-7-4-9-3-1-2-6-12-9/h1-3,6H,4-5,7-8H2,(H2,13,14,15)
• Isomeric SMILES: C1=CC=NC(=C1)CCNC(=O)NCCCl
• PubChem CID: 13149880
• Molecular Weight: 227.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Ureas Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Urea - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

• Melt Point(°C): 112-114°
• Molecular Weight: 227.690 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 227.083 Da
• Monoisotopic Mass: 227.083 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 190.000
• 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