1-Cycloheptyl-3-cyclohexylurea , CAS No.1145-53-5

CAS: 1145-53-5 Cat. No.: C668547 Molecular Weight: 238.37

Synonyms

1-cycloheptyl-3-cyclohexylurea | N-cycloheptyl-N'-cyclohexylurea | Urea, N-cycloheptyl-N'-cyclohexyl- | Cambridge id 7271456 | Oprea1_408080 | DTXSID00357127 | BDBM129276 | STK432690 | AKOS003297292 | US8815951, 22 | AK-968/41926597

Storage

Room temperature

Specifications

Synonyms

1-cycloheptyl-3-cyclohexylurea | N-cycloheptyl-N'-cyclohexylurea | Urea, N-cycloheptyl-N'-cyclohexyl- | Cambridge id 7271456 | Oprea1_408080 | DTXSID00357127 | BDBM129276 | STK432690 | AKOS003297292 | US8815951, 22 | AK-968/41926597

Storage

Room temperature

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: C1CCCC(CC1)NC(=O)NC2CCCCC2
• IUPAC Name: 1-cycloheptyl-3-cyclohexylurea
• InChIKey: UNJJKYXFZFSKNO-UHFFFAOYSA-N
• INCHI: 1S/C14H26N2O/c17-14(16-13-10-6-3-7-11-13)15-12-8-4-1-2-5-9-12/h12-13H,1-11H2,(H2,15,16,17)
• Isomeric SMILES: C1CCCC(CC1)NC(=O)NC2CCCCC2
• Molecular Weight: 238.37
• Reaxy-Rn: 2843392
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2843392&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Ureas
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Urea - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional 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

Associated Targets(Human)

EPHX1 Tchem Epoxide hydrolase 1 (1 Activities)

Discover Target: EPHX1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 238.370 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 238.205 Da
• Monoisotopic Mass: 238.205 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 228.000
• 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