4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide

C24H21N3O4 — CID 56517069

IUPAC4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
SMILESCc1cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1C(N)=O
InChIInChI=1S/C24H21N3O4/c1-14-13-16(10-11-17(14)22(25)29)26-20(28)9-4-12-27-23(30)18-7-2-5-15-6-3-8-19(21(15)18)24(27)31/h2-3,5-8,10-11,13H,4,9,12H2,1H3,(H2,25,29)(H,26,28)
InChIKeyQFMIFTYTKNEFQK-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.26
Rot. Bonds6

About 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide

4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide (PubChem CID 56517069) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide.

Molecular Properties

Compound Name4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
PubChem CID56517069
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
SMILESCc1cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1C(N)=O
InChIInChI=1S/C24H21N3O4/c1-14-13-16(10-11-17(14)22(25)29)26-20(28)9-4-12-27-23(30)18-7-2-5-15-6-3-8-19(21(15)18)24(27)31/h2-3,5-8,10-11,13H,4,9,12H2,1H3,(H2,25,29)(H,26,28)
InChIKeyQFMIFTYTKNEFQK-UHFFFAOYSA-N
XLogP3.26
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(9H-fluoren-2-yl)butanamide
CID 39864050
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 46797444
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
CID 31030912
N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 3373334

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide?
The IUPAC name of 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide (CID 56517069) is 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide.
What is the SMILES notation for 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide?
The canonical SMILES for 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide is Cc1cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1C(N)=O.
What is the InChIKey of 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide?
The InChIKey is QFMIFTYTKNEFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-14-13-16(10-11-17(14)22(25)29)26-20(28)9-4-12-27-23(30)18-7-2-5-15-6-3-8-19(21(15)18)24(27)31/h2-3,5-8,10-11,13H,4,9,12H2,1H3,(H2,25,29)(H,26,28).
What are the key properties of 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide?
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide has a molecular weight of 415.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide is sourced from PubChem (CID 56517069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).