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

C17H16N2O3 — CID 3276380

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
SMILESCNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C17H16N2O3/c1-18-14(20)9-4-10-19-16(21)12-7-2-5-11-6-3-8-13(15(11)12)17(19)22/h2-3,5-8H,4,9-10H2,1H3,(H,18,20)
InChIKeyJOGWUOLHZRUDJZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.96
Rot. Bonds4

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide (PubChem CID 3276380) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
PubChem CID3276380
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
SMILESCNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C17H16N2O3/c1-18-14(20)9-4-10-19-16(21)12-7-2-5-11-6-3-8-13(15(11)12)17(19)22/h2-3,5-8H,4,9-10H2,1H3,(H,18,20)
InChIKeyJOGWUOLHZRUDJZ-UHFFFAOYSA-N
XLogP1.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide
CID 46454052

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide (CID 3276380) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide is CNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?
The InChIKey is JOGWUOLHZRUDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-18-14(20)9-4-10-19-16(21)12-7-2-5-11-6-3-8-13(15(11)12)17(19)22/h2-3,5-8H,4,9-10H2,1H3,(H,18,20).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide has a molecular weight of 296.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide is sourced from PubChem (CID 3276380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).