1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium

C20H27FN2O2+2 — CID 4741913

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(OC)c(C[NH+]2CC[NH+](Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H25FN2O2/c1-24-19-7-8-20(25-2)17(13-19)15-23-11-9-22(10-12-23)14-16-3-5-18(21)6-4-16/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyQXTYKZUPNLDLHK-UHFFFAOYSA-P
MW346.45 g/mol
LogP0.33
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium

1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium (PubChem CID 4741913) has the molecular formula C20H27FN2O2+2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
PubChem CID4741913
Molecular FormulaC20H27FN2O2+2
Molecular Weight346.45 g/mol
Exact Mass346.20
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(OC)c(C[NH+]2CC[NH+](Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H25FN2O2/c1-24-19-7-8-20(25-2)17(13-19)15-23-11-9-22(10-12-23)14-16-3-5-18(21)6-4-16/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyQXTYKZUPNLDLHK-UHFFFAOYSA-P
XLogP0.33
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 2162791
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9330737
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
CID 4741512
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 7325691
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
N'-[2-(2,5-dimethoxyphenyl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 78822007
1-[(2,4-dimethoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4755052

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium (CID 4741913) is 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium is COc1ccc(OC)c(C[NH+]2CC[NH+](Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium?
The InChIKey is QXTYKZUPNLDLHK-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25FN2O2/c1-24-19-7-8-20(25-2)17(13-19)15-23-11-9-22(10-12-23)14-16-3-5-18(21)6-4-16/h3-8,13H,9-12,14-15H2,1-2H3/p+2.
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium?
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium has a molecular weight of 346.45 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4741913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).