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

C26H31FN2O2+2 — CID 7334786

IUPAC1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OCc1ccccc1
InChIInChI=1S/C26H29FN2O2/c1-30-25-12-9-23(17-26(25)31-20-22-5-3-2-4-6-22)19-29-15-13-28(14-16-29)18-21-7-10-24(27)11-8-21/h2-12,17H,13-16,18-20H2,1H3/p+2
InChIKeyFIENOKOWBJEHML-UHFFFAOYSA-P
MW422.54 g/mol
LogP1.90
Rot. Bonds8

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

1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 7334786) has the molecular formula C26H31FN2O2+2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID7334786
Molecular FormulaC26H31FN2O2+2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OCc1ccccc1
InChIInChI=1S/C26H29FN2O2/c1-30-25-12-9-23(17-26(25)31-20-22-5-3-2-4-6-22)19-29-15-13-28(14-16-29)18-21-7-10-24(27)11-8-21/h2-12,17H,13-16,18-20H2,1H3/p+2
InChIKeyFIENOKOWBJEHML-UHFFFAOYSA-P
XLogP1.90
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-(2-fluorophenyl)-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-4-ium
CID 7441126
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 11899373
1-fluoro-4-[(2-methoxyphenoxy)methyl]benzene
CID 957472
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-phenylpiperazin-1-ium
CID 7440782
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium
CID 4741430
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4752528
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium (CID 7334786) is 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OCc1ccccc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is FIENOKOWBJEHML-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H29FN2O2/c1-30-25-12-9-23(17-26(25)31-20-22-5-3-2-4-6-22)19-29-15-13-28(14-16-29)18-21-7-10-24(27)11-8-21/h2-12,17H,13-16,18-20H2,1H3/p+2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 422.54 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7334786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).