tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate

C21H28N4O5 — CID 22036242

IUPACtert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccnc2OCCOc2cccc(O)c2)CC1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(27)25-11-9-24(10-12-25)18-19(23-8-7-22-18)29-14-13-28-17-6-4-5-16(26)15-17/h4-8,15,26H,9-14H2,1-3H3
InChIKeyYUYVBKPIUAVNFO-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.70
Rot. Bonds6

About tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 22036242) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID22036242
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nametert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccnc2OCCOc2cccc(O)c2)CC1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(27)25-11-9-24(10-12-25)18-19(23-8-7-22-18)29-14-13-28-17-6-4-5-16(26)15-17/h4-8,15,26H,9-14H2,1-3H3
InChIKeyYUYVBKPIUAVNFO-UHFFFAOYSA-N
XLogP2.70
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
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3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
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tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102541747
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate (CID 22036242) is tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccnc2OCCOc2cccc(O)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is YUYVBKPIUAVNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-21(2,3)30-20(27)25-11-9-24(10-12-25)18-19(23-8-7-22-18)29-14-13-28-17-6-4-5-16(26)15-17/h4-8,15,26H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 22036242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).