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

C22H31FN2O3+2 — CID 3800907

IUPAC1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium
SMILESCOc1cc(CCC[NH+]2CC[NH+](c3ccccc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C22H29FN2O3/c1-26-20-15-17(16-21(27-2)22(20)28-3)7-6-10-24-11-13-25(14-12-24)19-9-5-4-8-18(19)23/h4-5,8-9,15-16H,6-7,10-14H2,1-3H3/p+2
InChIKeyIXMQHDXERWDQNE-UHFFFAOYSA-P
MW390.50 g/mol
LogP0.90
Rot. Bonds8

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

1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium (PubChem CID 3800907) has the molecular formula C22H31FN2O3+2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium
PubChem CID3800907
Molecular FormulaC22H31FN2O3+2
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium
SMILESCOc1cc(CCC[NH+]2CC[NH+](c3ccccc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C22H29FN2O3/c1-26-20-15-17(16-21(27-2)22(20)28-3)7-6-10-24-11-13-25(14-12-24)19-9-5-4-8-18(19)23/h4-5,8-9,15-16H,6-7,10-14H2,1-3H3/p+2
InChIKeyIXMQHDXERWDQNE-UHFFFAOYSA-P
XLogP0.90
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride
CID 18527517
1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride
CID 126958369
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium
CID 3313140
1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium
CID 3829143
2-[3-(2-fluorophenyl)-4,5-dimethoxyphenyl]ethanamine
CID 82038950
2-[3-(3,4,5-trimethoxyphenyl)propyl]naphthalene
CID 44609839
N-cyclopropyl-2-fluoro-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 113095973
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570
N-(2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2710290
4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride
CID 110183550
2-(2-fluorophenyl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 113095667

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium?
The IUPAC name of 1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium (CID 3800907) is 1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium?
The canonical SMILES for 1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium is COc1cc(CCC[NH+]2CC[NH+](c3ccccc3F)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium?
The InChIKey is IXMQHDXERWDQNE-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29FN2O3/c1-26-20-15-17(16-21(27-2)22(20)28-3)7-6-10-24-11-13-25(14-12-24)19-9-5-4-8-18(19)23/h4-5,8-9,15-16H,6-7,10-14H2,1-3H3/p+2.
What are the key properties of 1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium?
1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium has a molecular weight of 390.50 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium is sourced from PubChem (CID 3800907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).