1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

C21H23BrN2O5 — CID 3244473

IUPAC1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN2O5/c1-27-17-6-8-19(9-7-17)29-15-21(26)24-12-10-23(11-13-24)20(25)14-28-18-4-2-16(22)3-5-18/h2-9H,10-15H2,1H3
InChIKeyGZQNRHADMHEPNR-UHFFFAOYSA-N
MW463.33 g/mol
LogP2.59
Rot. Bonds7

About 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 3244473) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID3244473
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN2O5/c1-27-17-6-8-19(9-7-17)29-15-21(26)24-12-10-23(11-13-24)20(25)14-28-18-4-2-16(22)3-5-18/h2-9H,10-15H2,1H3
InChIKeyGZQNRHADMHEPNR-UHFFFAOYSA-N
XLogP2.59
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 3244473) is 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is GZQNRHADMHEPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-27-17-6-8-19(9-7-17)29-15-21(26)24-12-10-23(11-13-24)20(25)14-28-18-4-2-16(22)3-5-18/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 463.33 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 3244473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).