1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

C19H18N2O3 — CID 123165000

IUPAC1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCc2cccc(-c3ccccc3)c2)C(=O)C1=O
InChIInChI=1S/C19H18N2O3/c1-21-12-16(17(22)19(21)24)18(23)20-11-13-6-5-9-15(10-13)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,20,23)
InChIKeyLKQFAKHLMOANKH-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.63
Rot. Bonds4

About 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 123165000) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID123165000
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCc2cccc(-c3ccccc3)c2)C(=O)C1=O
InChIInChI=1S/C19H18N2O3/c1-21-12-16(17(22)19(21)24)18(23)20-11-13-6-5-9-15(10-13)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,20,23)
InChIKeyLKQFAKHLMOANKH-UHFFFAOYSA-N
XLogP1.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 123165000) is 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is CN1CC(C(=O)NCc2cccc(-c3ccccc3)c2)C(=O)C1=O.
What is the InChIKey of 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is LKQFAKHLMOANKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-21-12-16(17(22)19(21)24)18(23)20-11-13-6-5-9-15(10-13)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,20,23).
What are the key properties of 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 322.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123165000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).