4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

C18H27FN2O3 — CID 70784052

IUPAC4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
SMILESCOc1cc(F)c(CN2CCN(CC(C)C)C(=O)C2C)cc1OC
InChIInChI=1S/C18H27FN2O3/c1-12(2)10-21-7-6-20(13(3)18(21)22)11-14-8-16(23-4)17(24-5)9-15(14)19/h8-9,12-13H,6-7,10-11H2,1-5H3
InChIKeyYTDNNMCVRMOSDE-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.53
Rot. Bonds6

About 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one (PubChem CID 70784052) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
PubChem CID70784052
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
SMILESCOc1cc(F)c(CN2CCN(CC(C)C)C(=O)C2C)cc1OC
InChIInChI=1S/C18H27FN2O3/c1-12(2)10-21-7-6-20(13(3)18(21)22)11-14-8-16(23-4)17(24-5)9-15(14)19/h8-9,12-13H,6-7,10-11H2,1-5H3
InChIKeyYTDNNMCVRMOSDE-UHFFFAOYSA-N
XLogP2.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one (CID 70784052) is 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one is COc1cc(F)c(CN2CCN(CC(C)C)C(=O)C2C)cc1OC.
What is the InChIKey of 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The InChIKey is YTDNNMCVRMOSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-12(2)10-21-7-6-20(13(3)18(21)22)11-14-8-16(23-4)17(24-5)9-15(14)19/h8-9,12-13H,6-7,10-11H2,1-5H3.
What are the key properties of 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one has a molecular weight of 338.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 70784052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).