N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C13H17NO3 — CID 2986607

IUPACN,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H17NO3/c1-7-10-8(15)5-13(2,3)6-9(10)17-11(7)12(16)14-4/h5-6H2,1-4H3,(H,14,16)
InChIKeyZCKJRJPYTYSCIQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.10
Rot. Bonds1

About N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 2986607) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID2986607
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H17NO3/c1-7-10-8(15)5-13(2,3)6-9(10)17-11(7)12(16)14-4/h5-6H2,1-4H3,(H,14,16)
InChIKeyZCKJRJPYTYSCIQ-UHFFFAOYSA-N
XLogP2.10
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6,6-trimethyl-2-[(4-methyl-1-piperazinyl)carbonyl]-6,7-dihydro-1-benzofuran-4(5H)-one
CID 972346
N-ethyl-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 972463
3,6,6-trimethyl-2-(4-morpholinylcarbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one
CID 973170
N-benzyl-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 3244379
2-[(4-benzylpiperazin-1-yl)carbonyl]-3,6,6-trimethyl-6,7-dihydro-1-benzofuran-4(5H)-one
CID 4908585
N-cyclohexyl-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 972762
3-Methyl-N~2~-(1-methyl-3-phenylpropyl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 20885993
N-(4-fluorobenzyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 16420721
3,6,6-trimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 17591991
N-[(1R)-1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 40170426
N-[(1S)-1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 40170427
N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 42961958

Frequently Asked Questions

What is the IUPAC name of N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 2986607) is N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is CNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2.
What is the InChIKey of N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ZCKJRJPYTYSCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7-10-8(15)5-13(2,3)6-9(10)17-11(7)12(16)14-4/h5-6H2,1-4H3,(H,14,16).
What are the key properties of N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 235.28 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2986607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).