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

C18H29ClN2O6 — CID 6602932

IUPACethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1.Cl
InChIInChI=1S/C18H28N2O6.ClH/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;1H
InChIKeyUMTCLEZVQXKJPQ-UHFFFAOYSA-N
MW404.89 g/mol
LogP1.64
Rot. Bonds8

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

ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 6602932) has the molecular formula C18H29ClN2O6 and a molecular weight of 404.89 g/mol. Its IUPAC name is ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID6602932
Molecular FormulaC18H29ClN2O6
Molecular Weight404.89 g/mol
Exact Mass404.17
IUPAC Nameethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1.Cl
InChIInChI=1S/C18H28N2O6.ClH/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;1H
InChIKeyUMTCLEZVQXKJPQ-UHFFFAOYSA-N
XLogP1.64
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (CID 6602932) is ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is UMTCLEZVQXKJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6.ClH/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;1H.
What are the key properties of ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 1.64, 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;hydrochloride is sourced from PubChem (CID 6602932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).