1-(4-Cyanophenyl)-3-cyclohexylurea , CAS No.C668587

CAS: C668587 Cat. No.: C668587 Formula: C₁₄H₁₇N₃O Peso molecolare: 243.3

Synonyms

1-(4-cyanophenyl)-3-cyclohexylurea | N-(4-cyanophenyl)-N'-cyclohexylurea | BDBM129298 | STL069049 | AKOS000173902 | CCG-357158 | AN-329/42295028 | SR-01000281065 | US8815951, 118 | SR-01000281065-1 | Z44602192

Storage

Room temperature

Specifications

Sinonimi

1-(4-cyanophenyl)-3-cyclohexylurea | N-(4-cyanophenyl)-N'-cyclohexylurea | BDBM129298 | STL069049 | AKOS000173902 | CCG-357158 | AN-329/42295028 | SR-01000281065 | US8815951, 118 | SR-01000281065-1 | Z44602192

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

2.6

Nomi e identificatori

Sorrisi canonici

C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C#N

IUPAC Name

1-(4-cyanophenyl)-3-cyclohexylurea

InChIKey

ATMRLMHIYCXOMR-UHFFFAOYSA-N

INCHI

1S/C14H17N3O/c15-10-11-6-8-13(9-7-11)17-14(18)16-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H2,16,17,18)

Isomeri SMILES

C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C#N

Peso molecolare

243.3

Reaxy-Rn

9336477

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9336477&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Benzonitriles Ureas Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Benzonitrile - Urea - Carbonic acid derivative - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Obiettivi associati (umani)

EPHX1 Tchem Epoxide hydrolase 1 (1 Activities)

Discover Target: EPHX1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 243.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 243.137 Da
• Monoisotopic Mass: 243.137 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• 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