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

C21H34N2O5 — CID 2906531

IUPACethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)CC1
InChIInChI=1S/C21H34N2O5/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
InChIKeyUTLRJQAYMIBHKS-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.51
Rot. Bonds7

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

ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 2906531) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID2906531
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Nameethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)CC1
InChIInChI=1S/C21H34N2O5/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
InChIKeyUTLRJQAYMIBHKS-UHFFFAOYSA-N
XLogP2.51
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315
ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 885375
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 4728847
ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 45213843
1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 45283684
ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214
ethyl 4-[2-hydroxy-3-(4-propylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
CID 2770649
ethyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate
CID 1039020
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (CID 2906531) is ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is UTLRJQAYMIBHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/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.
What are the key properties of ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 2.51, 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 is sourced from PubChem (CID 2906531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).