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

C17H24N2O2 — CID 110644711

IUPAC4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(C2C(=O)NCCN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O2/c1-12-5-7-13(8-6-12)15-16(21)18-9-10-19(15)14(20)11-17(2,3)4/h5-8,15H,9-11H2,1-4H3,(H,18,21)
InChIKeyKPKVKWIRMRAVCQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.43
Rot. Bonds2

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

4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one (PubChem CID 110644711) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one
PubChem CID110644711
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(C2C(=O)NCCN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O2/c1-12-5-7-13(8-6-12)15-16(21)18-9-10-19(15)14(20)11-17(2,3)4/h5-8,15H,9-11H2,1-4H3,(H,18,21)
InChIKeyKPKVKWIRMRAVCQ-UHFFFAOYSA-N
XLogP2.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one (CID 110644711) is 4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one is Cc1ccc(C2C(=O)NCCN2C(=O)CC(C)(C)C)cc1.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one?
The InChIKey is KPKVKWIRMRAVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-5-7-13(8-6-12)15-16(21)18-9-10-19(15)14(20)11-17(2,3)4/h5-8,15H,9-11H2,1-4H3,(H,18,21).
What are the key properties of 4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one?
4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one is sourced from PubChem (CID 110644711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).