1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium

C22H30FN2O3+ — CID 3829143

IUPAC1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium
SMILESCOc1cc(CC[NH+]2CCN(c3ccc(C)c(F)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H29FN2O3/c1-16-5-6-18(15-19(16)23)25-11-9-24(10-12-25)8-7-17-13-20(26-2)22(28-4)21(14-17)27-3/h5-6,13-15H,7-12H2,1-4H3/p+1
InChIKeyBZTQYPMXNNFFKT-UHFFFAOYSA-O
MW389.49 g/mol
LogP2.11
Rot. Bonds7

About 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium

1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium (PubChem CID 3829143) has the molecular formula C22H30FN2O3+ and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium
PubChem CID3829143
Molecular FormulaC22H30FN2O3+
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium
SMILESCOc1cc(CC[NH+]2CCN(c3ccc(C)c(F)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H29FN2O3/c1-16-5-6-18(15-19(16)23)25-11-9-24(10-12-25)8-7-17-13-20(26-2)22(28-4)21(14-17)27-3/h5-6,13-15H,7-12H2,1-4H3/p+1
InChIKeyBZTQYPMXNNFFKT-UHFFFAOYSA-O
XLogP2.11
TPSA35.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride
CID 126958369
1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium
CID 3313140
1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium
CID 3800907
1-(4-methylphenyl)-4-(2-phenylethyl)piperazin-4-ium
CID 6942812
1-(3-fluoro-4-methylphenyl)-4-phenylpiperazine
CID 155276373
1-[(2,4-dimethylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4748229
1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride
CID 18527517
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 87029946
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 23606032
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium (CID 3829143) is 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium is COc1cc(CC[NH+]2CCN(c3ccc(C)c(F)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium?
The InChIKey is BZTQYPMXNNFFKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29FN2O3/c1-16-5-6-18(15-19(16)23)25-11-9-24(10-12-25)8-7-17-13-20(26-2)22(28-4)21(14-17)27-3/h5-6,13-15H,7-12H2,1-4H3/p+1.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium?
1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium has a molecular weight of 389.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium is sourced from PubChem (CID 3829143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).