3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one

C16H22N2O2 — CID 63605872

IUPAC3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one
SMILESCc1ccccc1CCC(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C16H22N2O2/c1-12-6-4-5-7-13(12)8-9-14(19)18-11-10-17-15(20)16(18,2)3/h4-7H,8-11H2,1-3H3,(H,17,20)
InChIKeyVQDAFVICKAHRRE-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.66
Rot. Bonds3

About 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one

3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one (PubChem CID 63605872) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one
PubChem CID63605872
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one
SMILESCc1ccccc1CCC(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C16H22N2O2/c1-12-6-4-5-7-13(12)8-9-14(19)18-11-10-17-15(20)16(18,2)3/h4-7H,8-11H2,1-3H3,(H,17,20)
InChIKeyVQDAFVICKAHRRE-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one (CID 63605872) is 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one is Cc1ccccc1CCC(=O)N1CCNC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one?
The InChIKey is VQDAFVICKAHRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-6-4-5-7-13(12)8-9-14(19)18-11-10-17-15(20)16(18,2)3/h4-7H,8-11H2,1-3H3,(H,17,20).
What are the key properties of 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one?
3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one has a molecular weight of 274.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one is sourced from PubChem (CID 63605872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).