methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate

C20H23N3O3 — CID 70073829

IUPACmethyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2ccn(C3CCC(C#N)CC3)c2=O)cc1
InChIInChI=1S/C20H23N3O3/c1-26-19(24)11-6-15-2-7-17(8-3-15)22-12-13-23(20(22)25)18-9-4-16(14-21)5-10-18/h2-3,7-8,12-13,16,18H,4-6,9-11H2,1H3
InChIKeyMUAYSTXKXGWASM-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.00
Rot. Bonds5

About methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate

methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate (PubChem CID 70073829) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate
PubChem CID70073829
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2ccn(C3CCC(C#N)CC3)c2=O)cc1
InChIInChI=1S/C20H23N3O3/c1-26-19(24)11-6-15-2-7-17(8-3-15)22-12-13-23(20(22)25)18-9-4-16(14-21)5-10-18/h2-3,7-8,12-13,16,18H,4-6,9-11H2,1H3
InChIKeyMUAYSTXKXGWASM-UHFFFAOYSA-N
XLogP3.00
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate (CID 70073829) is methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate is COC(=O)CCc1ccc(-n2ccn(C3CCC(C#N)CC3)c2=O)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate?
The InChIKey is MUAYSTXKXGWASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-19(24)11-6-15-2-7-17(8-3-15)22-12-13-23(20(22)25)18-9-4-16(14-21)5-10-18/h2-3,7-8,12-13,16,18H,4-6,9-11H2,1H3.
What are the key properties of methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate?
methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate has a molecular weight of 353.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-cyanocyclohexyl)-2-oxoimidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 70073829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).