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

C20H33ClN2O4 — CID 2906007

IUPACethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)(C)C)CC1.Cl
InChIInChI=1S/C20H32N2O4.ClH/c1-5-25-19(24)22-12-10-21(11-13-22)14-16(23)15-26-18-9-7-6-8-17(18)20(2,3)4;/h6-9,16,23H,5,10-15H2,1-4H3;1H
InChIKeyRTABSNLDQZAZIF-UHFFFAOYSA-N
MW400.95 g/mol
LogP2.92
Rot. Bonds6

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

ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 2906007) has the molecular formula C20H33ClN2O4 and a molecular weight of 400.95 g/mol. Its IUPAC name is ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID2906007
Molecular FormulaC20H33ClN2O4
Molecular Weight400.95 g/mol
Exact Mass400.21
IUPAC Nameethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)(C)C)CC1.Cl
InChIInChI=1S/C20H32N2O4.ClH/c1-5-25-19(24)22-12-10-21(11-13-22)14-16(23)15-26-18-9-7-6-8-17(18)20(2,3)4;/h6-9,16,23H,5,10-15H2,1-4H3;1H
InChIKeyRTABSNLDQZAZIF-UHFFFAOYSA-N
XLogP2.92
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (CID 2906007) is ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)(C)C)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is RTABSNLDQZAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4.ClH/c1-5-25-19(24)22-12-10-21(11-13-22)14-16(23)15-26-18-9-7-6-8-17(18)20(2,3)4;/h6-9,16,23H,5,10-15H2,1-4H3;1H.
What are the key properties of ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 2906007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).