N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

C20H18N2O4 — CID 123251727

IUPACN-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCc2ccc(C(=O)c3ccccc3)cc2)C(=O)C1=O
InChIInChI=1S/C20H18N2O4/c1-22-12-16(18(24)20(22)26)19(25)21-11-13-7-9-15(10-8-13)17(23)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,25)
InChIKeyJLPBUPZBZFNPQM-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.19
Rot. Bonds5

About N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 123251727) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID123251727
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCc2ccc(C(=O)c3ccccc3)cc2)C(=O)C1=O
InChIInChI=1S/C20H18N2O4/c1-22-12-16(18(24)20(22)26)19(25)21-11-13-7-9-15(10-8-13)17(23)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,25)
InChIKeyJLPBUPZBZFNPQM-UHFFFAOYSA-N
XLogP1.19
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (CID 123251727) is N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is CN1CC(C(=O)NCc2ccc(C(=O)c3ccccc3)cc2)C(=O)C1=O.
What is the InChIKey of N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is JLPBUPZBZFNPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-22-12-16(18(24)20(22)26)19(25)21-11-13-7-9-15(10-8-13)17(23)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,25).
What are the key properties of N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 123251727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).