4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one

C18H25FN2O2 — CID 24716462

IUPAC4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)CC(C)(C)C)C(C)C2=O)cc1F
InChIInChI=1S/C18H25FN2O2/c1-12-6-7-14(10-15(12)19)21-9-8-20(13(2)17(21)23)16(22)11-18(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3
InChIKeyCWDCUBGMOBEHCC-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.13
Rot. Bonds2

About 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one

4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one (PubChem CID 24716462) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
PubChem CID24716462
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)CC(C)(C)C)C(C)C2=O)cc1F
InChIInChI=1S/C18H25FN2O2/c1-12-6-7-14(10-15(12)19)21-9-8-20(13(2)17(21)23)16(22)11-18(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3
InChIKeyCWDCUBGMOBEHCC-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322014
1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24715898
1-(3-fluoro-4-methylphenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
CID 24715980
(3R)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93290884
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93290885
(3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 93290787
(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 93292612
1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24716829
4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
CID 24716441
ethyl 2-[4-(3-fluoro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24715814
(3R)-1-(3-chloro-4-methylphenyl)-3-methyl-4-propanoylpiperazin-2-one
CID 93321640
1-(3,4-dimethylphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 24716639

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one (CID 24716462) is 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one is Cc1ccc(N2CCN(C(=O)CC(C)(C)C)C(C)C2=O)cc1F.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one?
The InChIKey is CWDCUBGMOBEHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-12-6-7-14(10-15(12)19)21-9-8-20(13(2)17(21)23)16(22)11-18(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one?
4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one has a molecular weight of 320.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 24716462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).