2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione

C19H23ClN4O2 — CID 67770619

IUPAC2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNCCNCCCNCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C19H23ClN4O2/c20-16-6-5-15-17-13(16)3-1-4-14(17)18(25)24(19(15)26)12-11-23-9-2-8-22-10-7-21/h1,3-6,22-23H,2,7-12,21H2
InChIKeyQHEOVMTZRJIREN-UHFFFAOYSA-N
MW374.87 g/mol
LogP1.62
Rot. Bonds9

About 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione

2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione (PubChem CID 67770619) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
PubChem CID67770619
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNCCNCCCNCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C19H23ClN4O2/c20-16-6-5-15-17-13(16)3-1-4-14(17)18(25)24(19(15)26)12-11-23-9-2-8-22-10-7-21/h1,3-6,22-23H,2,7-12,21H2
InChIKeyQHEOVMTZRJIREN-UHFFFAOYSA-N
XLogP1.62
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 44521753
6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 146995038
2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 67718310
6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
CID 59769099
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 158755595
2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 58690350
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 163733267
4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
CID 7728318
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione (CID 67770619) is 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione is NCCNCCCNCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O.
What is the InChIKey of 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
The InChIKey is QHEOVMTZRJIREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c20-16-6-5-15-17-13(16)3-1-4-14(17)18(25)24(19(15)26)12-11-23-9-2-8-22-10-7-21/h1,3-6,22-23H,2,7-12,21H2.
What are the key properties of 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione has a molecular weight of 374.87 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 67770619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).