2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione

C21H28N4O2 — CID 68583900

IUPAC2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(CCN)CCCN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C21H28N4O2/c1-23(13-10-22)11-5-12-24(2)14-15-25-20(26)17-8-3-6-16-7-4-9-18(19(16)17)21(25)27/h3-4,6-9H,5,10-15,22H2,1-2H3
InChIKeyXGYZBMVWUFQBOS-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.65
Rot. Bonds9

About 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 68583900) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID68583900
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(CCN)CCCN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C21H28N4O2/c1-23(13-10-22)11-5-12-24(2)14-15-25-20(26)17-8-3-6-16-7-4-9-18(19(16)17)21(25)27/h3-4,6-9H,5,10-15,22H2,1-2H3
InChIKeyXGYZBMVWUFQBOS-UHFFFAOYSA-N
XLogP1.65
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione 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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 143238287
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143238286
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143238284
2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate
CID 143238185
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane
CID 143238299
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane
CID 143501203
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione
CID 71192157
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
11-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione;ethane
CID 143238310

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 68583900) is 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione is CN(CCN)CCCN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is XGYZBMVWUFQBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23(13-10-22)11-5-12-24(2)14-15-25-20(26)17-8-3-6-16-7-4-9-18(19(16)17)21(25)27/h3-4,6-9H,5,10-15,22H2,1-2H3.
What are the key properties of 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 368.48 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 68583900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).