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

C22H28N4O5 — CID 11304919

IUPACtert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccnc2OCCOc2cccc(C=O)c2)CC1
InChIInChI=1S/C22H28N4O5/c1-22(2,3)31-21(28)26-11-9-25(10-12-26)19-20(24-8-7-23-19)30-14-13-29-18-6-4-5-17(15-18)16-27/h4-8,15-16H,9-14H2,1-3H3
InChIKeyALZOHEJNMFXRJK-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.80
Rot. Bonds7

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

tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 11304919) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID11304919
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccnc2OCCOc2cccc(C=O)c2)CC1
InChIInChI=1S/C22H28N4O5/c1-22(2,3)31-21(28)26-11-9-25(10-12-26)19-20(24-8-7-23-19)30-14-13-29-18-6-4-5-17(15-18)16-27/h4-8,15-16H,9-14H2,1-3H3
InChIKeyALZOHEJNMFXRJK-UHFFFAOYSA-N
XLogP2.80
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
CID 22036242
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[3-(4-methoxyphenoxy)pyrazin-2-yl]piperazine-1-carboxylate
CID 58247494
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686353
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7127794
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate
CID 58795972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate (CID 11304919) is tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccnc2OCCOc2cccc(C=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is ALZOHEJNMFXRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-22(2,3)31-21(28)26-11-9-25(10-12-26)19-20(24-8-7-23-19)30-14-13-29-18-6-4-5-17(15-18)16-27/h4-8,15-16H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 11304919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).