4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one

C19H28N2O3 — CID 24716441

IUPAC4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
SMILESCCOc1cccc(N2CCN(C(=O)CC(C)(C)C)C(C)C2=O)c1
InChIInChI=1S/C19H28N2O3/c1-6-24-16-9-7-8-15(12-16)21-11-10-20(14(2)18(21)23)17(22)13-19(3,4)5/h7-9,12,14H,6,10-11,13H2,1-5H3
InChIKeyMEQKLQQMWOZWFI-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.09
Rot. Bonds4

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

4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one (PubChem CID 24716441) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
PubChem CID24716441
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
SMILESCCOc1cccc(N2CCN(C(=O)CC(C)(C)C)C(C)C2=O)c1
InChIInChI=1S/C19H28N2O3/c1-6-24-16-9-7-8-15(12-16)21-11-10-20(14(2)18(21)23)17(22)13-19(3,4)5/h7-9,12,14H,6,10-11,13H2,1-5H3
InChIKeyMEQKLQQMWOZWFI-UHFFFAOYSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethoxyphenyl)-3-methyl-4-(2-phenylacetyl)piperazin-2-one
CID 46036227
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322014
(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
1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24715898
4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 24716462
4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 24715973
1-(4-ethoxyphenyl)-3-methyl-4-(2-phenylacetyl)piperazin-2-one
CID 46036035
4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
CID 46035835
1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24716829
(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 93292612
(3R)-1-(3-methoxyphenyl)-3-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-one
CID 95130698

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one (CID 24716441) is 4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one is CCOc1cccc(N2CCN(C(=O)CC(C)(C)C)C(C)C2=O)c1.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one?
The InChIKey is MEQKLQQMWOZWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-6-24-16-9-7-8-15(12-16)21-11-10-20(14(2)18(21)23)17(22)13-19(3,4)5/h7-9,12,14H,6,10-11,13H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one?
4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one has a molecular weight of 332.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 24716441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).