4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide

C20H15N3O3 — CID 126607991

IUPAC4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)cc1
InChIInChI=1S/C20H15N3O3/c21-16-9-8-15-17-13(16)2-1-3-14(17)19(25)23(20(15)26)10-11-4-6-12(7-5-11)18(22)24/h1-9H,10,21H2,(H2,22,24)
InChIKeyXRPPVDAOBZPYFE-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.32
Rot. Bonds3

About 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide

4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide (PubChem CID 126607991) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
PubChem CID126607991
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)cc1
InChIInChI=1S/C20H15N3O3/c21-16-9-8-15-17-13(16)2-1-3-14(17)19(25)23(20(15)26)10-11-4-6-12(7-5-11)18(22)24/h1-9H,10,21H2,(H2,22,24)
InChIKeyXRPPVDAOBZPYFE-UHFFFAOYSA-N
XLogP2.32
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[[6-(hydroxymethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzamide
CID 166501803
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867
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
tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate
CID 90179814
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 139951393
2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide
CID 20692595
3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane
CID 143425633
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
CID 14281449
6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione
CID 87393683

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide?
The IUPAC name of 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide (CID 126607991) is 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide?
The canonical SMILES for 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide is NC(=O)c1ccc(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)cc1.
What is the InChIKey of 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide?
The InChIKey is XRPPVDAOBZPYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c21-16-9-8-15-17-13(16)2-1-3-14(17)19(25)23(20(15)26)10-11-4-6-12(7-5-11)18(22)24/h1-9H,10,21H2,(H2,22,24).
What are the key properties of 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide?
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide has a molecular weight of 345.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide is sourced from PubChem (CID 126607991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).