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

C22H23N3O4 — CID 123320552

IUPACN-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cccc(CNC(=O)C3CN(C)C(=O)C3=O)c2)cc1
InChIInChI=1S/C22H23N3O4/c1-24(2)21(28)16-9-7-15(8-10-16)17-6-4-5-14(11-17)12-23-20(27)18-13-25(3)22(29)19(18)26/h4-11,18H,12-13H2,1-3H3,(H,23,27)
InChIKeyLMRITHCUNLDXPR-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.33
Rot. Bonds5

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

N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 123320552) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID123320552
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cccc(CNC(=O)C3CN(C)C(=O)C3=O)c2)cc1
InChIInChI=1S/C22H23N3O4/c1-24(2)21(28)16-9-7-15(8-10-16)17-6-4-5-14(11-17)12-23-20(27)18-13-25(3)22(29)19(18)26/h4-11,18H,12-13H2,1-3H3,(H,23,27)
InChIKeyLMRITHCUNLDXPR-UHFFFAOYSA-N
XLogP1.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.33
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-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (CID 123320552) is N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is CN(C)C(=O)c1ccc(-c2cccc(CNC(=O)C3CN(C)C(=O)C3=O)c2)cc1.
What is the InChIKey of N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is LMRITHCUNLDXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-24(2)21(28)16-9-7-15(8-10-16)17-6-4-5-14(11-17)12-23-20(27)18-13-25(3)22(29)19(18)26/h4-11,18H,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 123320552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).