6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione

C19H18N2O4 — CID 177308472

IUPAC6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC#CCOCCOCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C19H18N2O4/c1-2-9-24-11-12-25-10-8-21-18(22)14-5-3-4-13-16(20)7-6-15(17(13)14)19(21)23/h1,3-7H,8-12,20H2
InChIKeyWZNMMZHNYRACEQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.68
Rot. Bonds7

About 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione

6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 177308472) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID177308472
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC#CCOCCOCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C19H18N2O4/c1-2-9-24-11-12-25-10-8-21-18(22)14-5-3-4-13-16(20)7-6-15(17(13)14)19(21)23/h1,3-7H,8-12,20H2
InChIKeyWZNMMZHNYRACEQ-UHFFFAOYSA-N
XLogP1.68
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', '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-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
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-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
CID 122400709
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
diazene;ethanol;molecular hydrogen;2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethanamine;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;hydrate
CID 158862163
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione
CID 56654880
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
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
CID 14281449
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 165150092
N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide
CID 20692595

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione (CID 177308472) is 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione is C#CCOCCOCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O.
What is the InChIKey of 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is WZNMMZHNYRACEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-9-24-11-12-25-10-8-21-18(22)14-5-3-4-13-16(20)7-6-15(17(13)14)19(21)23/h1,3-7H,8-12,20H2.
What are the key properties of 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione?
6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 338.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 177308472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).