1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

C26H26Cl2N2O2 — CID 46100707

IUPAC1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H26Cl2N2O2/c1-32-24-12-2-19(3-13-24)18-25(31)29-14-16-30(17-15-29)26(20-4-8-22(27)9-5-20)21-6-10-23(28)11-7-21/h2-13,26H,14-18H2,1H3
InChIKeyPUFKACFUMQPAJR-UHFFFAOYSA-N
MW469.41 g/mol
LogP5.48
Rot. Bonds6

About 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 46100707) has the molecular formula C26H26Cl2N2O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID46100707
Molecular FormulaC26H26Cl2N2O2
Molecular Weight469.41 g/mol
Exact Mass468.14
IUPAC Name1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H26Cl2N2O2/c1-32-24-12-2-19(3-13-24)18-25(31)29-14-16-30(17-15-29)26(20-4-8-22(27)9-5-20)21-6-10-23(28)11-7-21/h2-13,26H,14-18H2,1H3
InChIKeyPUFKACFUMQPAJR-UHFFFAOYSA-N
XLogP5.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
2-(4-chlorophenyl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 113074346
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113080214
2-(4-ethylphenyl)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350372
2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propanenitrile
CID 63337328
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573
2-(4-chlorophenyl)-1-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 113077817

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 46100707) is 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is PUFKACFUMQPAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2/c1-32-24-12-2-19(3-13-24)18-25(31)29-14-16-30(17-15-29)26(20-4-8-22(27)9-5-20)21-6-10-23(28)11-7-21/h2-13,26H,14-18H2,1H3.
What are the key properties of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 469.41 g/mol, XLogP of 5.48, 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-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 46100707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).