3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C18H20N2O3 — CID 972295

IUPAC3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n1
InChIInChI=1S/C18H20N2O3/c1-10-6-5-7-14(19-10)20-17(22)16-11(2)15-12(21)8-18(3,4)9-13(15)23-16/h5-7H,8-9H2,1-4H3,(H,19,20,22)
InChIKeyVDQCVKOUDOCQIB-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.70
Rot. Bonds2

About 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 972295) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID972295
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n1
InChIInChI=1S/C18H20N2O3/c1-10-6-5-7-14(19-10)20-17(22)16-11(2)15-12(21)8-18(3,4)9-13(15)23-16/h5-7H,8-9H2,1-4H3,(H,19,20,22)
InChIKeyVDQCVKOUDOCQIB-UHFFFAOYSA-N
XLogP3.70
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 972295) is 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1cccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n1.
What is the InChIKey of 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is VDQCVKOUDOCQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-10-6-5-7-14(19-10)20-17(22)16-11(2)15-12(21)8-18(3,4)9-13(15)23-16/h5-7H,8-9H2,1-4H3,(H,19,20,22).
What are the key properties of 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 972295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).