2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one

C16H21NO3 — CID 84577549

IUPAC2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCC1CCCC(C)N1C(=O)c1cc2c(o1)CCCC2=O
InChIInChI=1S/C16H21NO3/c1-10-5-3-6-11(2)17(10)16(19)15-9-12-13(18)7-4-8-14(12)20-15/h9-11H,3-8H2,1-2H3
InChIKeyPUNVGEZTOAWSJA-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.20
Rot. Bonds1

About 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one

2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 84577549) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID84577549
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCC1CCCC(C)N1C(=O)c1cc2c(o1)CCCC2=O
InChIInChI=1S/C16H21NO3/c1-10-5-3-6-11(2)17(10)16(19)15-9-12-13(18)7-4-8-14(12)20-15/h9-11H,3-8H2,1-2H3
InChIKeyPUNVGEZTOAWSJA-UHFFFAOYSA-N
XLogP3.20
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one (CID 84577549) is 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one is CC1CCCC(C)N1C(=O)c1cc2c(o1)CCCC2=O.
What is the InChIKey of 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is PUNVGEZTOAWSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-5-3-6-11(2)17(10)16(19)15-9-12-13(18)7-4-8-14(12)20-15/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 275.35 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 84577549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).