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

C26H26Br2N2O2 — CID 127053401

IUPAC1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H26Br2N2O2/c1-19-4-2-3-5-24(19)32-18-25(31)29-14-16-30(17-15-29)26(20-6-10-22(27)11-7-20)21-8-12-23(28)13-9-21/h2-13,26H,14-18H2,1H3
InChIKeyIMUJHEKGYSOSJB-UHFFFAOYSA-N
MW558.31 g/mol
LogP5.83
Rot. Bonds6

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

1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 127053401) has the molecular formula C26H26Br2N2O2 and a molecular weight of 558.31 g/mol. Its IUPAC name is 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID127053401
Molecular FormulaC26H26Br2N2O2
Molecular Weight558.31 g/mol
Exact Mass556.04
IUPAC Name1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H26Br2N2O2/c1-19-4-2-3-5-24(19)32-18-25(31)29-14-16-30(17-15-29)26(20-6-10-22(27)11-7-20)21-8-12-23(28)13-9-21/h2-13,26H,14-18H2,1H3
InChIKeyIMUJHEKGYSOSJB-UHFFFAOYSA-N
XLogP5.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.31
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (CID 127053401) is 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is IMUJHEKGYSOSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N2O2/c1-19-4-2-3-5-24(19)32-18-25(31)29-14-16-30(17-15-29)26(20-6-10-22(27)11-7-20)21-8-12-23(28)13-9-21/h2-13,26H,14-18H2,1H3.
What are the key properties of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 558.31 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 127053401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).