Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	N-phenylureas Acetophenones Benzoyl derivatives Aryl alkyl ketones Ureas Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - N-phenylurea - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Urea - Carbonic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
External Descriptors	Not available
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

3D Structure

Associated Targets(Human)

EPHX1 Tchem Epoxide hydrolase 1 (1 Activities)

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

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	260.329 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	260.152 Da
Monoisotopic Mass	260.152 Da
Topological Polar Surface Area	58.200 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	316.000
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

Solution Calculators

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Reviews

Canonical Smiles	CC(=O)C1=CC=C(C=C1)NC(=O)NC2CCCCC2
IUPAC Name	1-(4-acetylphenyl)-3-cyclohexylurea
InChIKey	NPEUXWLNCGKRJP-UHFFFAOYSA-N
INCHI	1S/C15H20N2O2/c1-11(18)12-7-9-14(10-8-12)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
Isomeric SMILES	CC(=O)C1=CC=C(C=C1)NC(=O)NC2CCCCC2
PubChem CID	844089
Molecular Weight	260.329

N-(4-acetylphenyl)-N'-cyclohexylurea , CAS No.N668546

Specifications