Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Anisoles
Intermediate Tree Nodes	Not available
Direct Parent	Anisoles
Alternative Parents	Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Imidazolidinones Ureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Imidazolidinone - Imidazolidine - Urea - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
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)

PDE4B Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 4B (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	290.360 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	290.163 Da
Monoisotopic Mass	290.163 Da
Topological Polar Surface Area	59.600 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	357.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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	COC1=C(C=C(C=C1)CC2CNC(=O)N2)OC3CCCC3
IUPAC Name	4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]imidazolidin-2-one
InChIKey	YOFWLAASFMHLAD-UHFFFAOYSA-N
INCHI	1S/C16H22N2O3/c1-20-14-7-6-11(8-12-10-17-16(19)18-12)9-15(14)21-13-4-2-3-5-13/h6-7,9,12-13H,2-5,8,10H2,1H3,(H2,17,18,19)
Isomeric SMILES	COC1=C(C=C(C=C1)CC2CNC(=O)N2)OC3CCCC3
PubChem CID	3058801
Molecular Weight	290.36

4-((3-(Cyclopentyloxy)-4-methoxyphenyl)methyl)-2-imidazolidinone , CAS No.75614-09-4

Specifications