[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate

C18H22N2O4 — CID 4858604

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESCC1CC(C)CN(C(=O)COC(=O)COc2ccccc2C#N)C1
InChIInChI=1S/C18H22N2O4/c1-13-7-14(2)10-20(9-13)17(21)11-24-18(22)12-23-16-6-4-3-5-15(16)8-19/h3-6,13-14H,7,9-12H2,1-2H3
InChIKeyBOAHDOCVDINMSX-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.98
Rot. Bonds5

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate (PubChem CID 4858604) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
PubChem CID4858604
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESCC1CC(C)CN(C(=O)COC(=O)COc2ccccc2C#N)C1
InChIInChI=1S/C18H22N2O4/c1-13-7-14(2)10-20(9-13)17(21)11-24-18(22)12-23-16-6-4-3-5-15(16)8-19/h3-6,13-14H,7,9-12H2,1-2H3
InChIKeyBOAHDOCVDINMSX-UHFFFAOYSA-N
XLogP1.98
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate (CID 4858604) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate is CC1CC(C)CN(C(=O)COC(=O)COc2ccccc2C#N)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The InChIKey is BOAHDOCVDINMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13-7-14(2)10-20(9-13)17(21)11-24-18(22)12-23-16-6-4-3-5-15(16)8-19/h3-6,13-14H,7,9-12H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate has a molecular weight of 330.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 4858604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).