4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide

C20H20N2O4 — CID 137321152

IUPAC4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O4/c23-17-13-6-2-3-7-14(13)18(24)19-15(17)12-16(26-19)20(25)21-8-11-22-9-4-1-5-10-22/h2-3,6-7,12H,1,4-5,8-11H2,(H,21,25)
InChIKeyMLNGLWWCXHUBMT-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.27
Rot. Bonds4

About 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide

4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide (PubChem CID 137321152) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide
PubChem CID137321152
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O4/c23-17-13-6-2-3-7-14(13)18(24)19-15(17)12-16(26-19)20(25)21-8-11-22-9-4-1-5-10-22/h2-3,6-7,12H,1,4-5,8-11H2,(H,21,25)
InChIKeyMLNGLWWCXHUBMT-UHFFFAOYSA-N
XLogP2.27
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide?
The IUPAC name of 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide (CID 137321152) is 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide.
What is the SMILES notation for 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide?
The canonical SMILES for 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide is O=C(NCCN1CCCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide?
The InChIKey is MLNGLWWCXHUBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-17-13-6-2-3-7-14(13)18(24)19-15(17)12-16(26-19)20(25)21-8-11-22-9-4-1-5-10-22/h2-3,6-7,12H,1,4-5,8-11H2,(H,21,25).
What are the key properties of 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide?
4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxo-N-(2-piperidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide is sourced from PubChem (CID 137321152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).