tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate

C26H36N2O4 — CID 140599250

IUPACtert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOc1ccc(OCCc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C26H36N2O4/c1-5-30-23-10-12-24(13-11-23)31-19-14-21-6-8-22(9-7-21)20-27-15-17-28(18-16-27)25(29)32-26(2,3)4/h6-13H,5,14-20H2,1-4H3
InChIKeyROHXCVYWGZUJKW-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.76
Rot. Bonds8

About tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 140599250) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID140599250
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Nametert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOc1ccc(OCCc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C26H36N2O4/c1-5-30-23-10-12-24(13-11-23)31-19-14-21-6-8-22(9-7-21)20-27-15-17-28(18-16-27)25(29)32-26(2,3)4/h6-13H,5,14-20H2,1-4H3
InChIKeyROHXCVYWGZUJKW-UHFFFAOYSA-N
XLogP4.76
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate (CID 140599250) is tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate is CCOc1ccc(OCCc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is ROHXCVYWGZUJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-5-30-23-10-12-24(13-11-23)31-19-14-21-6-8-22(9-7-21)20-27-15-17-28(18-16-27)25(29)32-26(2,3)4/h6-13H,5,14-20H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 140599250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).