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

C18H18N2O2 — CID 975422

IUPAC3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)NCc3ccncc3)c(C)c2cc1C
InChIInChI=1S/C18H18N2O2/c1-11-8-15-13(3)17(22-16(15)9-12(11)2)18(21)20-10-14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyROXIURQQMKJYJX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.68
Rot. Bonds3

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

3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 975422) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID975422
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)NCc3ccncc3)c(C)c2cc1C
InChIInChI=1S/C18H18N2O2/c1-11-8-15-13(3)17(22-16(15)9-12(11)2)18(21)20-10-14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyROXIURQQMKJYJX-UHFFFAOYSA-N
XLogP3.68
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide (CID 975422) is 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)NCc3ccncc3)c(C)c2cc1C.
What is the InChIKey of 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is ROXIURQQMKJYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11-8-15-13(3)17(22-16(15)9-12(11)2)18(21)20-10-14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 294.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 975422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).