1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

C26H26Br2N2O3 — CID 127030294

IUPAC1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(C(c3ccc(Br)cc3)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C26H26Br2N2O3/c1-32-23-10-12-24(13-11-23)33-18-25(31)29-14-16-30(17-15-29)26(19-2-6-21(27)7-3-19)20-4-8-22(28)9-5-20/h2-13,26H,14-18H2,1H3
InChIKeyKWXAPRATMTZEJW-UHFFFAOYSA-N
MW574.31 g/mol
LogP5.53
Rot. Bonds7

About 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 127030294) has the molecular formula C26H26Br2N2O3 and a molecular weight of 574.31 g/mol. Its IUPAC name is 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID127030294
Molecular FormulaC26H26Br2N2O3
Molecular Weight574.31 g/mol
Exact Mass572.03
IUPAC Name1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(C(c3ccc(Br)cc3)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C26H26Br2N2O3/c1-32-23-10-12-24(13-11-23)33-18-25(31)29-14-16-30(17-15-29)26(19-2-6-21(27)7-3-19)20-4-8-22(28)9-5-20/h2-13,26H,14-18H2,1H3
InChIKeyKWXAPRATMTZEJW-UHFFFAOYSA-N
XLogP5.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.31
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 127030294) is 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCN(C(c3ccc(Br)cc3)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is KWXAPRATMTZEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N2O3/c1-32-23-10-12-24(13-11-23)33-18-25(31)29-14-16-30(17-15-29)26(19-2-6-21(27)7-3-19)20-4-8-22(28)9-5-20/h2-13,26H,14-18H2,1H3.
What are the key properties of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 574.31 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 127030294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).