1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone

C20H21BrN2O4 — CID 1357510

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21BrN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
InChIKeyYZVOLYDBKCJSLS-UHFFFAOYSA-N
MW433.30 g/mol
LogP2.90
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone (PubChem CID 1357510) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
PubChem CID1357510
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21BrN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
InChIKeyYZVOLYDBKCJSLS-UHFFFAOYSA-N
XLogP2.90
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone (CID 1357510) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone is O=C(COc1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The InChIKey is YZVOLYDBKCJSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone has a molecular weight of 433.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone is sourced from PubChem (CID 1357510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).