[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

C25H22Cl4N2O2 — CID 19327571

IUPAC[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C25H22Cl4N2O2/c26-19-7-8-24(23(29)14-19)33-16-17-3-1-4-18(13-17)25(32)31-11-9-30(10-12-31)15-20-21(27)5-2-6-22(20)28/h1-8,13-14H,9-12,15-16H2
InChIKeyXERHJTLNLBHKOX-UHFFFAOYSA-N
MW524.28 g/mol
LogP6.84
Rot. Bonds6

About [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19327571) has the molecular formula C25H22Cl4N2O2 and a molecular weight of 524.28 g/mol. Its IUPAC name is [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19327571
Molecular FormulaC25H22Cl4N2O2
Molecular Weight524.28 g/mol
Exact Mass522.04
IUPAC Name[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C25H22Cl4N2O2/c26-19-7-8-24(23(29)14-19)33-16-17-3-1-4-18(13-17)25(32)31-11-9-30(10-12-31)15-20-21(27)5-2-6-22(20)28/h1-8,13-14H,9-12,15-16H2
InChIKeyXERHJTLNLBHKOX-UHFFFAOYSA-N
XLogP6.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.28
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327369
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327565
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
[3-[(2,3-dichlorophenoxy)methyl]phenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292987
[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 44570985
[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296973
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327438
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone
CID 19293211
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine
CID 175987694

Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19327571) is [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is XERHJTLNLBHKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl4N2O2/c26-19-7-8-24(23(29)14-19)33-16-17-3-1-4-18(13-17)25(32)31-11-9-30(10-12-31)15-20-21(27)5-2-6-22(20)28/h1-8,13-14H,9-12,15-16H2.
What are the key properties of [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 524.28 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19327571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).