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

C18H20N2O3 — CID 972338

IUPAC3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H20N2O3/c1-11-15-13(21)7-18(2,3)8-14(15)23-16(11)17(22)20-10-12-5-4-6-19-9-12/h4-6,9H,7-8,10H2,1-3H3,(H,20,22)
InChIKeyMJGYHIGJWKQPCU-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.07
Rot. Bonds3

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

3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 972338) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID972338
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H20N2O3/c1-11-15-13(21)7-18(2,3)8-14(15)23-16(11)17(22)20-10-12-5-4-6-19-9-12/h4-6,9H,7-8,10H2,1-3H3,(H,20,22)
InChIKeyMJGYHIGJWKQPCU-UHFFFAOYSA-N
XLogP3.07
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.07
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-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 972338) is 3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2cccnc2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is MJGYHIGJWKQPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-15-13(21)7-18(2,3)8-14(15)23-16(11)17(22)20-10-12-5-4-6-19-9-12/h4-6,9H,7-8,10H2,1-3H3,(H,20,22).
What are the key properties of 3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-N-(pyridin-3-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 972338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).