2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione

C20H16N2O3 — CID 2884993

IUPAC2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccccc1NCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H16N2O3/c1-25-17-11-3-2-10-16(17)21-12-22-19(23)14-8-4-6-13-7-5-9-15(18(13)14)20(22)24/h2-11,21H,12H2,1H3
InChIKeyIJRYAOBFKMARAW-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.51
Rot. Bonds4

About 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione

2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2884993) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2884993
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccccc1NCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H16N2O3/c1-25-17-11-3-2-10-16(17)21-12-22-19(23)14-8-4-6-13-7-5-9-15(18(13)14)20(22)24/h2-11,21H,12H2,1H3
InChIKeyIJRYAOBFKMARAW-UHFFFAOYSA-N
XLogP3.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4737279
N-[8-(2-methoxyphenyl)naphthalen-1-yl]acetamide
CID 141351710
N-(2-ethoxyphenyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 893347
methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
CID 1084274
N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide
CID 3918544
N-(2,3-dimethylphenyl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 113202033
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
2-(2-oxobenzo[cd]indol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 36543552
2-(1,3-dioxoisoindol-2-yl)-N-(5-fluoro-2-methoxyphenyl)acetamide
CID 110776571
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 2994520
N-(2,2-dimethylpropyl)-2-methoxyaniline
CID 20785776
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 55419154

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione (CID 2884993) is 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione is COc1ccccc1NCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is IJRYAOBFKMARAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-25-17-11-3-2-10-16(17)21-12-22-19(23)14-8-4-6-13-7-5-9-15(18(13)14)20(22)24/h2-11,21H,12H2,1H3.
What are the key properties of 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione?
2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 332.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2884993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).