1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium

C20H27FN2O+2 — CID 5064867

IUPAC1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
SMILESCCOc1ccc(C[NH+]2CC[NH+](Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H25FN2O/c1-2-24-20-8-6-17(7-9-20)15-22-10-12-23(13-11-22)16-18-4-3-5-19(21)14-18/h3-9,14H,2,10-13,15-16H2,1H3/p+2
InChIKeySEEVJKZEWMVTAQ-UHFFFAOYSA-P
MW330.45 g/mol
LogP0.71
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium

1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium (PubChem CID 5064867) has the molecular formula C20H27FN2O+2 and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
PubChem CID5064867
Molecular FormulaC20H27FN2O+2
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
SMILESCCOc1ccc(C[NH+]2CC[NH+](Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H25FN2O/c1-2-24-20-8-6-17(7-9-20)15-22-10-12-23(13-11-22)16-18-4-3-5-19(21)14-18/h3-9,14H,2,10-13,15-16H2,1H3/p+2
InChIKeySEEVJKZEWMVTAQ-UHFFFAOYSA-P
XLogP0.71
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 2162791
1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 7027955
1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981277
1-[(4-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4745692
4-[(4-ethoxyphenyl)methyl]morpholin-4-ium
CID 6942864
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
1-(4-ethoxyphenyl)-2-(3-fluorophenyl)ethanol
CID 61099189
1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745774
benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 4124603
1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943042
1,4-bis[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6981095
1-[(4-fluorophenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4744293

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium (CID 5064867) is 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium is CCOc1ccc(C[NH+]2CC[NH+](Cc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium?
The InChIKey is SEEVJKZEWMVTAQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25FN2O/c1-2-24-20-8-6-17(7-9-20)15-22-10-12-23(13-11-22)16-18-4-3-5-19(21)14-18/h3-9,14H,2,10-13,15-16H2,1H3/p+2.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium?
1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium has a molecular weight of 330.45 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 5064867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).