6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione

C21H19N3O3 — CID 15404948

IUPAC6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3cccc4c(NCCN)ccc(c34)C2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-27-14-7-5-13(6-8-14)24-20(25)16-4-2-3-15-18(23-12-11-22)10-9-17(19(15)16)21(24)26/h2-10,23H,11-12,22H2,1H3
InChIKeyWSRLIDNOQHQCGK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.02
Rot. Bonds5

About 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione

6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 15404948) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID15404948
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3cccc4c(NCCN)ccc(c34)C2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-27-14-7-5-13(6-8-14)24-20(25)16-4-2-3-15-18(23-12-11-22)10-9-17(19(15)16)21(24)26/h2-10,23H,11-12,22H2,1H3
InChIKeyWSRLIDNOQHQCGK-UHFFFAOYSA-N
XLogP3.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-aminoethylamino)-2-(4-methoxyphenyl)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

6-(2-aminoethylamino)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 11566147
6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione
CID 11603937
2-(4-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11596714
4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide
CID 71741249
2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1367305
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
4-amino-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 3092594
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 86275855
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
6-methoxy-2-naphthalen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 11428149
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 167712949

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione (CID 15404948) is 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione is COc1ccc(N2C(=O)c3cccc4c(NCCN)ccc(c34)C2=O)cc1.
What is the InChIKey of 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is WSRLIDNOQHQCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-14-7-5-13(6-8-14)24-20(25)16-4-2-3-15-18(23-12-11-22)10-9-17(19(15)16)21(24)26/h2-10,23H,11-12,22H2,1H3.
What are the key properties of 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione?
6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 361.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 15404948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).