3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one

C16H18N2O3 — CID 63608278

IUPAC3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one
SMILESCc1ccc2oc(C(=O)N3CCNC(=O)C3(C)C)cc2c1
InChIInChI=1S/C16H18N2O3/c1-10-4-5-12-11(8-10)9-13(21-12)14(19)18-7-6-17-15(20)16(18,2)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)
InChIKeyXDCYTTYCOINVEH-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.09
Rot. Bonds1

About 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one

3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one (PubChem CID 63608278) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one
PubChem CID63608278
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one
SMILESCc1ccc2oc(C(=O)N3CCNC(=O)C3(C)C)cc2c1
InChIInChI=1S/C16H18N2O3/c1-10-4-5-12-11(8-10)9-13(21-12)14(19)18-7-6-17-15(20)16(18,2)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)
InChIKeyXDCYTTYCOINVEH-UHFFFAOYSA-N
XLogP2.09
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one (CID 63608278) is 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one is Cc1ccc2oc(C(=O)N3CCNC(=O)C3(C)C)cc2c1.
What is the InChIKey of 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one?
The InChIKey is XDCYTTYCOINVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-4-5-12-11(8-10)9-13(21-12)14(19)18-7-6-17-15(20)16(18,2)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,20).
What are the key properties of 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one?
3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one has a molecular weight of 286.33 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 63608278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).