4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one

C17H25FN2O3 — CID 83922731

IUPAC4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
SMILESCOc1cc(F)c(CCC(C)C(=O)N2CCNCC2)cc1OC
InChIInChI=1S/C17H25FN2O3/c1-12(17(21)20-8-6-19-7-9-20)4-5-13-10-15(22-2)16(23-3)11-14(13)18/h10-12,19H,4-9H2,1-3H3
InChIKeyZICVRMNXQAAGAX-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.84
Rot. Bonds6

About 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one

4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one (PubChem CID 83922731) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
PubChem CID83922731
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
SMILESCOc1cc(F)c(CCC(C)C(=O)N2CCNCC2)cc1OC
InChIInChI=1S/C17H25FN2O3/c1-12(17(21)20-8-6-19-7-9-20)4-5-13-10-15(22-2)16(23-3)11-14(13)18/h10-12,19H,4-9H2,1-3H3
InChIKeyZICVRMNXQAAGAX-UHFFFAOYSA-N
XLogP1.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119415154
3-(4-chloro-2-methoxyphenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 142918406
2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one
CID 83932443
4-(2,3-dimethylphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922020
4-(4-ethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83932209
(2S)-3-methoxy-2-methyl-1-piperazin-1-ylpropan-1-one
CID 96682051
2-(5-fluoro-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82087911
6-amino-2-methyl-1-piperazin-1-ylheptan-1-one
CID 65292866
1-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]piperazine
CID 117384381
1-[2-(2-fluoro-4-methoxy-5-methylphenyl)ethyl]piperazine
CID 117384392
2-methyl-1-piperazin-1-ylhexan-1-one
CID 53216088
2-(5-fluoro-2-methoxyphenyl)-2-hydroxy-1-piperazin-1-ylethanone
CID 82092529

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one (CID 83922731) is 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one is COc1cc(F)c(CCC(C)C(=O)N2CCNCC2)cc1OC.
What is the InChIKey of 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one?
The InChIKey is ZICVRMNXQAAGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-12(17(21)20-8-6-19-7-9-20)4-5-13-10-15(22-2)16(23-3)11-14(13)18/h10-12,19H,4-9H2,1-3H3.
What are the key properties of 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one?
4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one has a molecular weight of 324.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 83922731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).