4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide

C22H20N2O4 — CID 27739569

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
SMILESCN(Cc1ccco1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H20N2O4/c1-23(14-16-8-5-13-28-16)19(25)11-4-12-24-21(26)17-9-2-6-15-7-3-10-18(20(15)17)22(24)27/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyXSWURYCXAIVSBE-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.47
Rot. Bonds6

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide (PubChem CID 27739569) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
PubChem CID27739569
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
SMILESCN(Cc1ccco1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H20N2O4/c1-23(14-16-8-5-13-28-16)19(25)11-4-12-24-21(26)17-9-2-6-15-7-3-10-18(20(15)17)22(24)27/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyXSWURYCXAIVSBE-UHFFFAOYSA-N
XLogP3.47
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide
CID 37429584
N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 26731693
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363385
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 18109840
2-[3-[furan-2-ylmethyl(methyl)amino]propyl]isoindole-1,3-dione
CID 38146081
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide
CID 43021998
5-bromo-N-(furan-2-ylmethyl)-N-methylpentanamide
CID 107908125
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 24983190
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide
CID 134029343
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide (CID 27739569) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide is CN(Cc1ccco1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide?
The InChIKey is XSWURYCXAIVSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-23(14-16-8-5-13-28-16)19(25)11-4-12-24-21(26)17-9-2-6-15-7-3-10-18(20(15)17)22(24)27/h2-3,5-10,13H,4,11-12,14H2,1H3.
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide has a molecular weight of 376.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide is sourced from PubChem (CID 27739569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).