ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate

C20H34N6O3 — CID 90561718

IUPACethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCN(CCn3ccnc3CC)CC2)CC1
InChIInChI=1S/C20H34N6O3/c1-3-18-21-5-6-24(18)12-11-22-7-9-23(10-8-22)17-19(27)25-13-15-26(16-14-25)20(28)29-4-2/h5-6H,3-4,7-17H2,1-2H3
InChIKeyQGWPPSGTHRGNPS-UHFFFAOYSA-N
MW406.53 g/mol
LogP0.36
Rot. Bonds7

About ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 90561718) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID90561718
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Nameethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCN(CCn3ccnc3CC)CC2)CC1
InChIInChI=1S/C20H34N6O3/c1-3-18-21-5-6-24(18)12-11-22-7-9-23(10-8-22)17-19(27)25-13-15-26(16-14-25)20(28)29-4-2/h5-6H,3-4,7-17H2,1-2H3
InChIKeyQGWPPSGTHRGNPS-UHFFFAOYSA-N
XLogP0.36
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate (CID 90561718) is ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2CCN(CCn3ccnc3CC)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is QGWPPSGTHRGNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-3-18-21-5-6-24(18)12-11-22-7-9-23(10-8-22)17-19(27)25-13-15-26(16-14-25)20(28)29-4-2/h5-6H,3-4,7-17H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 0.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 90561718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).