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

C19H28N2O2 — CID 24715890

IUPAC4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one
SMILESCCc1ccccc1N1CCN(C(=O)CC(C)(C)C)C(C)C1=O
InChIInChI=1S/C19H28N2O2/c1-6-15-9-7-8-10-16(15)21-12-11-20(14(2)18(21)23)17(22)13-19(3,4)5/h7-10,14H,6,11-13H2,1-5H3
InChIKeyPWESQZQQUHVBQU-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.25
Rot. Bonds3

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

4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one (PubChem CID 24715890) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one
PubChem CID24715890
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one
SMILESCCc1ccccc1N1CCN(C(=O)CC(C)(C)C)C(C)C1=O
InChIInChI=1S/C19H28N2O2/c1-6-15-9-7-8-10-16(15)21-12-11-20(14(2)18(21)23)17(22)13-19(3,4)5/h7-10,14H,6,11-13H2,1-5H3
InChIKeyPWESQZQQUHVBQU-UHFFFAOYSA-N
XLogP3.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one (CID 24715890) is 4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one is CCc1ccccc1N1CCN(C(=O)CC(C)(C)C)C(C)C1=O.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one?
The InChIKey is PWESQZQQUHVBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-6-15-9-7-8-10-16(15)21-12-11-20(14(2)18(21)23)17(22)13-19(3,4)5/h7-10,14H,6,11-13H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one?
4-(3,3-dimethylbutanoyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one has a molecular weight of 316.45 g/mol, XLogP of 3.25, 3 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-(2-ethylphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 24715890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).