ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate

C25H35N3O3 — CID 67579060

IUPACethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(C34CCN(CC3)CC4)cc2)(N2CCNC2=O)CC1
InChIInChI=1S/C25H35N3O3/c1-2-31-22(29)19-7-9-25(10-8-19,28-18-14-26-23(28)30)21-5-3-20(4-6-21)24-11-15-27(16-12-24)17-13-24/h3-6,19H,2,7-18H2,1H3,(H,26,30)
InChIKeyOQARTYOOJOJUKK-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate

ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate (PubChem CID 67579060) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate
PubChem CID67579060
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(C34CCN(CC3)CC4)cc2)(N2CCNC2=O)CC1
InChIInChI=1S/C25H35N3O3/c1-2-31-22(29)19-7-9-25(10-8-19,28-18-14-26-23(28)30)21-5-3-20(4-6-21)24-11-15-27(16-12-24)17-13-24/h3-6,19H,2,7-18H2,1H3,(H,26,30)
InChIKeyOQARTYOOJOJUKK-UHFFFAOYSA-N
XLogP3.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-4-carboxylate
CID 62026129
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-methanidylpiperidine-4-carboxylate
CID 21030013
ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155830
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-oxospiro[2,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-3,4'-cyclohexane]-1'-carboxylate
CID 71995751
ethyl 9-oxoazonane-5-carboxylate
CID 15644040
ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
CID 106498365
ethyl 1-[2-[1-(4-fluorophenyl)cyclobutanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55533099
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986715

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate (CID 67579060) is ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2ccc(C34CCN(CC3)CC4)cc2)(N2CCNC2=O)CC1.
What is the InChIKey of ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is OQARTYOOJOJUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-2-31-22(29)19-7-9-25(10-8-19,28-18-14-26-23(28)30)21-5-3-20(4-6-21)24-11-15-27(16-12-24)17-13-24/h3-6,19H,2,7-18H2,1H3,(H,26,30).
What are the key properties of ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate?
ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-4-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67579060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).