1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide

C20H20N2O4 — CID 123833413

IUPAC1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCCc2ccc(Oc3ccccc3)cc2)C(=O)C1=O
InChIInChI=1S/C20H20N2O4/c1-22-13-17(18(23)20(22)25)19(24)21-12-11-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,24)
InChIKeyBMSUAADIHPAEEA-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.79
Rot. Bonds6

About 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide

1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 123833413) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID123833413
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCCc2ccc(Oc3ccccc3)cc2)C(=O)C1=O
InChIInChI=1S/C20H20N2O4/c1-22-13-17(18(23)20(22)25)19(24)21-12-11-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,24)
InChIKeyBMSUAADIHPAEEA-UHFFFAOYSA-N
XLogP1.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.79
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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Related Compounds

N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123251727
N-[3-(4-fluorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123350539
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]propanamide
CID 22953723
methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate
CID 123349111
1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 123165000
N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123420914
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]butanamide
CID 126657315
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[2-(4-chlorophenyl)ethyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123428327
2-[2-[4-(3-methoxyphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20984831
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20992942
2-[2-[4-(4-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22684450

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide (CID 123833413) is 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide is CN1CC(C(=O)NCCc2ccc(Oc3ccccc3)cc2)C(=O)C1=O.
What is the InChIKey of 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is BMSUAADIHPAEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-22-13-17(18(23)20(22)25)19(24)21-12-11-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,24).
What are the key properties of 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide?
1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123833413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).