N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide

C18H20N4O3 — CID 20692595

IUPACN-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide
SMILESCC(=O)NCCNCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C18H20N4O3/c1-11(23)21-8-7-20-9-10-22-17(24)13-4-2-3-12-15(19)6-5-14(16(12)13)18(22)25/h2-6,20H,7-10,19H2,1H3,(H,21,23)
InChIKeyPGHMKLFERCSBHS-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.74
Rot. Bonds6

About N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide

N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide (PubChem CID 20692595) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide
PubChem CID20692595
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide
SMILESCC(=O)NCCNCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C18H20N4O3/c1-11(23)21-8-7-20-9-10-22-17(24)13-4-2-3-12-15(19)6-5-14(16(12)13)18(22)25/h2-6,20H,7-10,19H2,1H3,(H,21,23)
InChIKeyPGHMKLFERCSBHS-UHFFFAOYSA-N
XLogP0.74
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.74
H-Bond Donors ≤ 53
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'}

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Related Compounds

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-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 67770619
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
CID 3090844
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
CID 14281449
N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide
CID 23521214
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
7-[2-(2-hydroxyethylamino)ethyl]-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 22085409
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide?
The IUPAC name of N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide (CID 20692595) is N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide is CC(=O)NCCNCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O.
What is the InChIKey of N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide?
The InChIKey is PGHMKLFERCSBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11(23)21-8-7-20-9-10-22-17(24)13-4-2-3-12-15(19)6-5-14(16(12)13)18(22)25/h2-6,20H,7-10,19H2,1H3,(H,21,23).
What are the key properties of N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide?
N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide has a molecular weight of 340.38 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide is sourced from PubChem (CID 20692595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).