N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide

C21H16N2O3 — CID 174821578

IUPACN-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2cccc3c2c1C(=O)NC3=O
InChIInChI=1S/C21H16N2O3/c1-23(12-13-6-3-2-4-7-13)21(26)16-11-10-14-8-5-9-15-17(14)18(16)20(25)22-19(15)24/h2-11H,12H2,1H3,(H,22,24,25)
InChIKeyWWCMILBNUYJSIX-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.00
Rot. Bonds3

About N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide

N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide (PubChem CID 174821578) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide
PubChem CID174821578
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC NameN-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2cccc3c2c1C(=O)NC3=O
InChIInChI=1S/C21H16N2O3/c1-23(12-13-6-3-2-4-7-13)21(26)16-11-10-14-8-5-9-15-17(14)18(16)20(25)22-19(15)24/h2-11H,12H2,1H3,(H,22,24,25)
InChIKeyWWCMILBNUYJSIX-UHFFFAOYSA-N
XLogP3.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide?
The IUPAC name of N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide (CID 174821578) is N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc2cccc3c2c1C(=O)NC3=O.
What is the InChIKey of N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide?
The InChIKey is WWCMILBNUYJSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-23(12-13-6-3-2-4-7-13)21(26)16-11-10-14-8-5-9-15-17(14)18(16)20(25)22-19(15)24/h2-11H,12H2,1H3,(H,22,24,25).
What are the key properties of N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide?
N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide is sourced from PubChem (CID 174821578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).