2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate

C18H18N2O5 — CID 89309118

IUPAC2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
SMILESCC(=O)OCCOCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C18H18N2O5/c1-11(21)25-10-9-24-8-7-20-17(22)13-4-2-3-12-15(19)6-5-14(16(12)13)18(20)23/h2-6H,7-10,19H2,1H3
InChIKeyIZKVTULBVFZLGT-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.60
Rot. Bonds6

About 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate

2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate (PubChem CID 89309118) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
PubChem CID89309118
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
SMILESCC(=O)OCCOCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C18H18N2O5/c1-11(21)25-10-9-24-8-7-20-17(22)13-4-2-3-12-15(19)6-5-14(16(12)13)18(20)23/h2-6H,7-10,19H2,1H3
InChIKeyIZKVTULBVFZLGT-UHFFFAOYSA-N
XLogP1.60
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 177308472
N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide
CID 20692595
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
CID 122400709
6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102139603
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
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide
CID 58690478
2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
CID 137492494
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate?
The IUPAC name of 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate (CID 89309118) is 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate.
What is the SMILES notation for 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate?
The canonical SMILES for 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate is CC(=O)OCCOCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O.
What is the InChIKey of 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate?
The InChIKey is IZKVTULBVFZLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11(21)25-10-9-24-8-7-20-17(22)13-4-2-3-12-15(19)6-5-14(16(12)13)18(20)23/h2-6H,7-10,19H2,1H3.
What are the key properties of 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate?
2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate has a molecular weight of 342.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate is sourced from PubChem (CID 89309118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).