1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide

C21H21N3O5 — CID 91955285

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O5/c1-22-20(26)14-3-5-15(6-4-14)23-21(27)16-7-9-19(25)24(16)11-13-2-8-17-18(10-13)29-12-28-17/h2-6,8,10,16H,7,9,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyVZOHQLCZAYQRHT-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.90
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955285) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID91955285
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O5/c1-22-20(26)14-3-5-15(6-4-14)23-21(27)16-7-9-19(25)24(16)11-13-2-8-17-18(10-13)29-12-28-17/h2-6,8,10,16H,7,9,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyVZOHQLCZAYQRHT-UHFFFAOYSA-N
XLogP1.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 91955532
1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955244
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955432
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(2-pentan-3-ylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 91955273
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955201
(2R)-N-(1,3-benzodioxol-5-yl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739419
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955484

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 91955285) is 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide is CNC(=O)c1ccc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VZOHQLCZAYQRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-22-20(26)14-3-5-15(6-4-14)23-21(27)16-7-9-19(25)24(16)11-13-2-8-17-18(10-13)29-12-28-17/h2-6,8,10,16H,7,9,11-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).