2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione

C40H48N4O4 — CID 142370915

IUPAC2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)CNCCCN1C(=O)c2cccc3cccc(c23)C1=O.CC(C)(C)CNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/2C20H24N2O2/c2*1-20(2,3)13-21-11-6-12-22-18(23)15-9-4-7-14-8-5-10-16(17(14)15)19(22)24/h2*4-5,7-10,21H,6,11-13H2,1-3H3
InChIKeyIXDDCXPXPHIULX-UHFFFAOYSA-N
MW648.85 g/mol
LogP6.92
Rot. Bonds10

About 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione

2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 142370915) has the molecular formula C40H48N4O4 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID142370915
Molecular FormulaC40H48N4O4
Molecular Weight648.85 g/mol
Exact Mass648.37
IUPAC Name2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)CNCCCN1C(=O)c2cccc3cccc(c23)C1=O.CC(C)(C)CNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/2C20H24N2O2/c2*1-20(2,3)13-21-11-6-12-22-18(23)15-9-4-7-14-8-5-10-16(17(14)15)19(22)24/h2*4-5,7-10,21H,6,11-13H2,1-3H3
InChIKeyIXDDCXPXPHIULX-UHFFFAOYSA-N
XLogP6.92
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 89299897
15-[3-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10555414
2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 171345958
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 143238228

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione (CID 142370915) is 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione is CC(C)(C)CNCCCN1C(=O)c2cccc3cccc(c23)C1=O.CC(C)(C)CNCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is IXDDCXPXPHIULX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N2O2/c2*1-20(2,3)13-21-11-6-12-22-18(23)15-9-4-7-14-8-5-10-16(17(14)15)19(22)24/h2*4-5,7-10,21H,6,11-13H2,1-3H3.
What are the key properties of 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione?
2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 648.85 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 142370915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).