(3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one

C19H28N2O2 — CID 93290885

IUPAC(3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
SMILESCc1cc(C)cc(N2CCN(C(=O)CC(C)(C)C)[C@@H](C)C2=O)c1
InChIInChI=1S/C19H28N2O2/c1-13-9-14(2)11-16(10-13)21-8-7-20(15(3)18(21)23)17(22)12-19(4,5)6/h9-11,15H,7-8,12H2,1-6H3/t15-/m0/s1
InChIKeyMUQDEQIACZSNFI-HNNXBMFYSA-N
MW316.45 g/mol
LogP3.30
Rot. Bonds2

About (3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one

(3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one (PubChem CID 93290885) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
PubChem CID93290885
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name(3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
SMILESCc1cc(C)cc(N2CCN(C(=O)CC(C)(C)C)[C@@H](C)C2=O)c1
InChIInChI=1S/C19H28N2O2/c1-13-9-14(2)11-16(10-13)21-8-7-20(15(3)18(21)23)17(22)12-19(4,5)6/h9-11,15H,7-8,12H2,1-6H3/t15-/m0/s1
InChIKeyMUQDEQIACZSNFI-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

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Related Compounds

(3R)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93290884
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322014
4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 24716462
1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24715898
4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
CID 24716441
(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
(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292634
(3R)-4-(2,4-dichlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322771
1-(3,5-dimethoxyphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 24716731
(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 (3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one (CID 93290885) is (3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one is Cc1cc(C)cc(N2CCN(C(=O)CC(C)(C)C)[C@@H](C)C2=O)c1.
What is the InChIKey of (3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one?
The InChIKey is MUQDEQIACZSNFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13-9-14(2)11-16(10-13)21-8-7-20(15(3)18(21)23)17(22)12-19(4,5)6/h9-11,15H,7-8,12H2,1-6H3/t15-/m0/s1.
What are the key properties of (3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one?
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-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-(3,5-dimethylphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93290885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).