1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine

C25H32N2O3 — CID 90990433

IUPAC1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine
SMILESCCc1ccccc1OCCN1CCN(C2=COC(CC3=CC=CCC3)=CO2)CC1
InChIInChI=1S/C25H32N2O3/c1-2-22-10-6-7-11-24(22)28-17-16-26-12-14-27(15-13-26)25-20-29-23(19-30-25)18-21-8-4-3-5-9-21/h3-4,6-8,10-11,19-20H,2,5,9,12-18H2,1H3
InChIKeyYDBIIQPJNMHLGG-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.60
Rot. Bonds8

About 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine

1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine (PubChem CID 90990433) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine
PubChem CID90990433
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine
SMILESCCc1ccccc1OCCN1CCN(C2=COC(CC3=CC=CCC3)=CO2)CC1
InChIInChI=1S/C25H32N2O3/c1-2-22-10-6-7-11-24(22)28-17-16-26-12-14-27(15-13-26)25-20-29-23(19-30-25)18-21-8-4-3-5-9-21/h3-4,6-8,10-11,19-20H,2,5,9,12-18H2,1H3
InChIKeyYDBIIQPJNMHLGG-UHFFFAOYSA-N
XLogP4.60
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine?
The IUPAC name of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine (CID 90990433) is 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine.
What is the SMILES notation for 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine?
The canonical SMILES for 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine is CCc1ccccc1OCCN1CCN(C2=COC(CC3=CC=CCC3)=CO2)CC1.
What is the InChIKey of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine?
The InChIKey is YDBIIQPJNMHLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-2-22-10-6-7-11-24(22)28-17-16-26-12-14-27(15-13-26)25-20-29-23(19-30-25)18-21-8-4-3-5-9-21/h3-4,6-8,10-11,19-20H,2,5,9,12-18H2,1H3.
What are the key properties of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine?
1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine has a molecular weight of 408.54 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[2-(2-ethylphenoxy)ethyl]piperazine is sourced from PubChem (CID 90990433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).