4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide

C25H24N2O3 — CID 43021998

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide
SMILESCC(c1ccccc1)N(C)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C25H24N2O3/c1-17(18-9-4-3-5-10-18)26(2)22(28)15-8-16-27-24(29)20-13-6-11-19-12-7-14-21(23(19)20)25(27)30/h3-7,9-14,17H,8,15-16H2,1-2H3
InChIKeyCJKFIOKJWGAZMU-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.44
Rot. Bonds6

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide (PubChem CID 43021998) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide
PubChem CID43021998
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide
SMILESCC(c1ccccc1)N(C)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C25H24N2O3/c1-17(18-9-4-3-5-10-18)26(2)22(28)15-8-16-27-24(29)20-13-6-11-19-12-7-14-21(23(19)20)25(27)30/h3-7,9-14,17H,8,15-16H2,1-2H3
InChIKeyCJKFIOKJWGAZMU-UHFFFAOYSA-N
XLogP4.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 16562154
4-(1,3-dioxoisoindol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 46588371
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 26731693
(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16581766
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
2-[4-[methyl(1-phenylethyl)amino]butyl]isoindole-1,3-dione
CID 18088905
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 27739569
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
N-cyclohexyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-ethylbutanamide
CID 18156103
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42987393

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide (CID 43021998) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide is CC(c1ccccc1)N(C)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide?
The InChIKey is CJKFIOKJWGAZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-17(18-9-4-3-5-10-18)26(2)22(28)15-8-16-27-24(29)20-13-6-11-19-12-7-14-21(23(19)20)25(27)30/h3-7,9-14,17H,8,15-16H2,1-2H3.
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide has a molecular weight of 400.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 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-methyl-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 43021998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).