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

C17H18N2O3 — CID 972480

IUPAC3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccncc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18N2O3/c1-10-14-12(20)8-17(2,3)9-13(14)22-15(10)16(21)19-11-4-6-18-7-5-11/h4-7H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyKTCGAVDPGZGIKI-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.39
Rot. Bonds2

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

3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 972480) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID972480
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccncc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18N2O3/c1-10-14-12(20)8-17(2,3)9-13(14)22-15(10)16(21)19-11-4-6-18-7-5-11/h4-7H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyKTCGAVDPGZGIKI-UHFFFAOYSA-N
XLogP3.39
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.39
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-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 972480) is 3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccncc2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KTCGAVDPGZGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-14-12(20)8-17(2,3)9-13(14)22-15(10)16(21)19-11-4-6-18-7-5-11/h4-7H,8-9H2,1-3H3,(H,18,19,21).
What are the key properties of 3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 3.39, 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-4-oxo-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 972480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).