1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

C21H29FN2O3+2 — CID 6974802

IUPAC1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C21H27FN2O3/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-23-8-10-24(11-9-23)15-17-6-4-5-7-18(17)22/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2
InChIKeyAJPWRQDBKKKOSR-UHFFFAOYSA-P
MW376.47 g/mol
LogP0.34
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6974802) has the molecular formula C21H29FN2O3+2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6974802
Molecular FormulaC21H29FN2O3+2
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C21H27FN2O3/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-23-8-10-24(11-9-23)15-17-6-4-5-7-18(17)22/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2
InChIKeyAJPWRQDBKKKOSR-UHFFFAOYSA-P
XLogP0.34
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
1-[(2,4-dimethylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4748229
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755004
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4744187
2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 4755696
1-[(4-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4745692
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
1-[(2-fluorophenyl)methyl]azepan-1-ium
CID 7439813
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 6974802) is 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cc(C[NH+]2CC[NH+](Cc3ccccc3F)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is AJPWRQDBKKKOSR-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27FN2O3/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-23-8-10-24(11-9-23)15-17-6-4-5-7-18(17)22/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 376.47 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6974802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).