4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one

C18H26N2O2 — CID 24716385

IUPAC4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1CCN(C(=O)CC(C)(C)C)C(C)C1=O
InChIInChI=1S/C18H26N2O2/c1-13-8-6-7-9-15(13)20-11-10-19(14(2)17(20)22)16(21)12-18(3,4)5/h6-9,14H,10-12H2,1-5H3
InChIKeyXYNKEXMHKVRYKA-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.99
Rot. Bonds2

About 4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one

4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one (PubChem CID 24716385) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one
PubChem CID24716385
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1CCN(C(=O)CC(C)(C)C)C(C)C1=O
InChIInChI=1S/C18H26N2O2/c1-13-8-6-7-9-15(13)20-11-10-19(14(2)17(20)22)16(21)12-18(3,4)5/h6-9,14H,10-12H2,1-5H3
InChIKeyXYNKEXMHKVRYKA-UHFFFAOYSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one (CID 24716385) is 4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one is Cc1ccccc1N1CCN(C(=O)CC(C)(C)C)C(C)C1=O.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one?
The InChIKey is XYNKEXMHKVRYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13-8-6-7-9-15(13)20-11-10-19(14(2)17(20)22)16(21)12-18(3,4)5/h6-9,14H,10-12H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one?
4-(3,3-dimethylbutanoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one has a molecular weight of 302.42 g/mol, XLogP of 2.99, 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)-3-methyl-1-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 24716385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).