1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

C22H31FN2O4+2 — CID 9127720

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)cc1F
InChIInChI=1S/C22H29FN2O4/c1-26-19-7-5-16(13-18(19)23)14-24-9-11-25(12-10-24)15-17-6-8-20(27-2)22(29-4)21(17)28-3/h5-8,13H,9-12,14-15H2,1-4H3/p+2
InChIKeyCPEAEQUMLNUQGI-UHFFFAOYSA-P
MW406.50 g/mol
LogP0.34
Rot. Bonds8

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 9127720) has the molecular formula C22H31FN2O4+2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID9127720
Molecular FormulaC22H31FN2O4+2
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)cc1F
InChIInChI=1S/C22H29FN2O4/c1-26-19-7-5-16(13-18(19)23)14-24-9-11-25(12-10-24)15-17-6-8-20(27-2)22(29-4)21(17)28-3/h5-8,13H,9-12,14-15H2,1-4H3/p+2
InChIKeyCPEAEQUMLNUQGI-UHFFFAOYSA-P
XLogP0.34
TPSA45.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
CID 9317037
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755145
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 9127720) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is CPEAEQUMLNUQGI-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29FN2O4/c1-26-19-7-5-16(13-18(19)23)14-24-9-11-25(12-10-24)15-17-6-8-20(27-2)22(29-4)21(17)28-3/h5-8,13H,9-12,14-15H2,1-4H3/p+2.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 406.50 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 9127720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).