1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine

C20H21Br3N2O3 — CID 10120892

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine
SMILESBrc1cc(Br)c(OCCN2CCN(c3cccc4c3OCCO4)CC2)c(Br)c1
InChIInChI=1S/C20H21Br3N2O3/c21-14-12-15(22)19(16(23)13-14)27-9-8-24-4-6-25(7-5-24)17-2-1-3-18-20(17)28-11-10-26-18/h1-3,12-13H,4-11H2
InChIKeyIEOMKWWNKDGABS-UHFFFAOYSA-N
MW577.11 g/mol
LogP4.95
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine (PubChem CID 10120892) has the molecular formula C20H21Br3N2O3 and a molecular weight of 577.11 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine
PubChem CID10120892
Molecular FormulaC20H21Br3N2O3
Molecular Weight577.11 g/mol
Exact Mass573.91
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine
SMILESBrc1cc(Br)c(OCCN2CCN(c3cccc4c3OCCO4)CC2)c(Br)c1
InChIInChI=1S/C20H21Br3N2O3/c21-14-12-15(22)19(16(23)13-14)27-9-8-24-4-6-25(7-5-24)17-2-1-3-18-20(17)28-11-10-26-18/h1-3,12-13H,4-11H2
InChIKeyIEOMKWWNKDGABS-UHFFFAOYSA-N
XLogP4.95
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.11
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine (CID 10120892) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine is Brc1cc(Br)c(OCCN2CCN(c3cccc4c3OCCO4)CC2)c(Br)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine?
The InChIKey is IEOMKWWNKDGABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br3N2O3/c21-14-12-15(22)19(16(23)13-14)27-9-8-24-4-6-25(7-5-24)17-2-1-3-18-20(17)28-11-10-26-18/h1-3,12-13H,4-11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine has a molecular weight of 577.11 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine is sourced from PubChem (CID 10120892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).