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

C25H23Cl3N2O2 — CID 46100506

IUPAC1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H23Cl3N2O2/c26-20-5-1-18(2-6-20)25(19-3-7-21(27)8-4-19)30-15-13-29(14-16-30)24(31)17-32-23-11-9-22(28)10-12-23/h1-12,25H,13-17H2
InChIKeyDXDNMIOPRPPINQ-UHFFFAOYSA-N
MW489.83 g/mol
LogP5.96
Rot. Bonds6

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

1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 46100506) has the molecular formula C25H23Cl3N2O2 and a molecular weight of 489.83 g/mol. Its IUPAC name is 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID46100506
Molecular FormulaC25H23Cl3N2O2
Molecular Weight489.83 g/mol
Exact Mass488.08
IUPAC Name1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H23Cl3N2O2/c26-20-5-1-18(2-6-20)25(19-3-7-21(27)8-4-19)30-15-13-29(14-16-30)24(31)17-32-23-11-9-22(28)10-12-23/h1-12,25H,13-17H2
InChIKeyDXDNMIOPRPPINQ-UHFFFAOYSA-N
XLogP5.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.83
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 170654383
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 46100707
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 51091678
(3R)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 94498307
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 46100506) is 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is DXDNMIOPRPPINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N2O2/c26-20-5-1-18(2-6-20)25(19-3-7-21(27)8-4-19)30-15-13-29(14-16-30)24(31)17-32-23-11-9-22(28)10-12-23/h1-12,25H,13-17H2.
What are the key properties of 1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 489.83 g/mol, XLogP of 5.96, 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-chlorophenoxy)ethanone is sourced from PubChem (CID 46100506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).