ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate

C18H28N2O6 — CID 3244135

IUPACethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1
InChIInChI=1S/C18H28N2O6/c1-4-25-18(22)20-10-8-19(9-11-20)12-14(21)13-26-17-15(23-2)6-5-7-16(17)24-3/h5-7,14,21H,4,8-13H2,1-3H3
InChIKeyCOTFHGVELOLMCK-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.22
Rot. Bonds8

About ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate

ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 3244135) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID3244135
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Nameethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1
InChIInChI=1S/C18H28N2O6/c1-4-25-18(22)20-10-8-19(9-11-20)12-14(21)13-26-17-15(23-2)6-5-7-16(17)24-3/h5-7,14,21H,4,8-13H2,1-3H3
InChIKeyCOTFHGVELOLMCK-UHFFFAOYSA-N
XLogP1.22
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (CID 3244135) is ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1.
What is the InChIKey of ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is COTFHGVELOLMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-4-25-18(22)20-10-8-19(9-11-20)12-14(21)13-26-17-15(23-2)6-5-7-16(17)24-3/h5-7,14,21H,4,8-13H2,1-3H3.
What are the key properties of ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 3244135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).