1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C26H33N3O4 — CID 46415501

IUPAC1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)CC(C(=O)NCc2cccc(C(=O)N(C)C)c2)C1c1ccc(OC)cc1
InChIInChI=1S/C26H33N3O4/c1-5-6-14-29-23(30)16-22(24(29)19-10-12-21(33-4)13-11-19)25(31)27-17-18-8-7-9-20(15-18)26(32)28(2)3/h7-13,15,22,24H,5-6,14,16-17H2,1-4H3,(H,27,31)
InChIKeyOQGILLRUMKBPFC-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.40
Rot. Bonds9

About 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46415501) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46415501
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)CC(C(=O)NCc2cccc(C(=O)N(C)C)c2)C1c1ccc(OC)cc1
InChIInChI=1S/C26H33N3O4/c1-5-6-14-29-23(30)16-22(24(29)19-10-12-21(33-4)13-11-19)25(31)27-17-18-8-7-9-20(15-18)26(32)28(2)3/h7-13,15,22,24H,5-6,14,16-17H2,1-4H3,(H,27,31)
InChIKeyOQGILLRUMKBPFC-UHFFFAOYSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 46415501) is 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCCCN1C(=O)CC(C(=O)NCc2cccc(C(=O)N(C)C)c2)C1c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OQGILLRUMKBPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-5-6-14-29-23(30)16-22(24(29)19-10-12-21(33-4)13-11-19)25(31)27-17-18-8-7-9-20(15-18)26(32)28(2)3/h7-13,15,22,24H,5-6,14,16-17H2,1-4H3,(H,27,31).
What are the key properties of 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46415501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).