ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride

C21H35ClN2O5 — CID 2906530

IUPACethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)CC1.Cl
InChIInChI=1S/C21H34N2O5.ClH/c1-6-27-20(25)23-11-9-22(10-12-23)14-16(24)15-28-19-8-7-17(26-5)13-18(19)21(2,3)4;/h7-8,13,16,24H,6,9-12,14-15H2,1-5H3;1H
InChIKeyFEYCSFIKPDMCQX-UHFFFAOYSA-N
MW430.97 g/mol
LogP2.93
Rot. Bonds7

About ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 2906530) has the molecular formula C21H35ClN2O5 and a molecular weight of 430.97 g/mol. Its IUPAC name is ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID2906530
Molecular FormulaC21H35ClN2O5
Molecular Weight430.97 g/mol
Exact Mass430.22
IUPAC Nameethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)CC1.Cl
InChIInChI=1S/C21H34N2O5.ClH/c1-6-27-20(25)23-11-9-22(10-12-23)14-16(24)15-28-19-8-7-17(26-5)13-18(19)21(2,3)4;/h7-8,13,16,24H,6,9-12,14-15H2,1-5H3;1H
InChIKeyFEYCSFIKPDMCQX-UHFFFAOYSA-N
XLogP2.93
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.97
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (CID 2906530) is ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is FEYCSFIKPDMCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5.ClH/c1-6-27-20(25)23-11-9-22(10-12-23)14-16(24)15-28-19-8-7-17(26-5)13-18(19)21(2,3)4;/h7-8,13,16,24H,6,9-12,14-15H2,1-5H3;1H.
What are the key properties of ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 430.97 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 2906530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).