(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one

C19H28N2O2 — CID 93322014

IUPAC(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)CC(C)(C)C)[C@@H](C)C2=O)cc1C
InChIInChI=1S/C19H28N2O2/c1-13-7-8-16(11-14(13)2)21-10-9-20(15(3)18(21)23)17(22)12-19(4,5)6/h7-8,11,15H,9-10,12H2,1-6H3/t15-/m0/s1
InChIKeyXGOLDTAIAVUGML-HNNXBMFYSA-N
MW316.45 g/mol
LogP3.30
Rot. Bonds2

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

(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one (PubChem CID 93322014) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
PubChem CID93322014
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)CC(C)(C)C)[C@@H](C)C2=O)cc1C
InChIInChI=1S/C19H28N2O2/c1-13-7-8-16(11-14(13)2)21-10-9-20(15(3)18(21)23)17(22)12-19(4,5)6/h7-8,11,15H,9-10,12H2,1-6H3/t15-/m0/s1
InChIKeyXGOLDTAIAVUGML-HNNXBMFYSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-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

Related Compounds

4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 24716462
1-(3,4-dimethylphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 24716639
(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
(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 93292612
4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
CID 24716441
(2S)-4-(3,4-dimethylphenyl)-2-methyl-3-oxo-N-propylpiperazine-1-carboxamide
CID 93322045
(3R)-1-(3-chloro-4-methylphenyl)-3-methyl-4-propanoylpiperazin-2-one
CID 93321640
(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292457
1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24716829
ethyl 2-[(2R)-4-(3,4-dimethylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 93319686

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one (CID 93322014) is (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one is Cc1ccc(N2CCN(C(=O)CC(C)(C)C)[C@@H](C)C2=O)cc1C.
What is the InChIKey of (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one?
The InChIKey is XGOLDTAIAVUGML-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13-7-8-16(11-14(13)2)21-10-9-20(15(3)18(21)23)17(22)12-19(4,5)6/h7-8,11,15H,9-10,12H2,1-6H3/t15-/m0/s1.
What are the key properties of (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one?
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one has a molecular weight of 316.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93322014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).