1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine

C21H26N2O3 — CID 71659980

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine
SMILESCCOc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N2O3/c1-2-24-19-6-4-3-5-18(19)23-13-11-22(12-14-23)10-9-17-7-8-20-21(15-17)26-16-25-20/h3-8,15H,2,9-14,16H2,1H3
InChIKeyWDIPOFXLEMHBJM-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.18
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine (PubChem CID 71659980) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine
PubChem CID71659980
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine
SMILESCCOc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N2O3/c1-2-24-19-6-4-3-5-18(19)23-13-11-22(12-14-23)10-9-17-7-8-20-21(15-17)26-16-25-20/h3-8,15H,2,9-14,16H2,1H3
InChIKeyWDIPOFXLEMHBJM-UHFFFAOYSA-N
XLogP3.18
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine (CID 71659980) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine is CCOc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine?
The InChIKey is WDIPOFXLEMHBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-24-19-6-4-3-5-18(19)23-13-11-22(12-14-23)10-9-17-7-8-20-21(15-17)26-16-25-20/h3-8,15H,2,9-14,16H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine has a molecular weight of 354.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-ethoxyphenyl)piperazine is sourced from PubChem (CID 71659980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).