1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide

C21H22N2O4 — CID 91955363

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H22N2O4/c1-13-3-5-16(14(2)9-13)22-21(25)17-6-8-20(24)23(17)11-15-4-7-18-19(10-15)27-12-26-18/h3-5,7,9-10,17H,6,8,11-12H2,1-2H3,(H,22,25)
InChIKeyFAWOKWVZQBXSEA-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.16
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955363) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID91955363
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H22N2O4/c1-13-3-5-16(14(2)9-13)22-21(25)17-6-8-20(24)23(17)11-15-4-7-18-19(10-15)27-12-26-18/h3-5,7,9-10,17H,6,8,11-12H2,1-2H3,(H,22,25)
InChIKeyFAWOKWVZQBXSEA-UHFFFAOYSA-N
XLogP3.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955432
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955484
1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955285
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)-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
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-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 91955231

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide (CID 91955363) is 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide is Cc1ccc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is FAWOKWVZQBXSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-3-5-16(14(2)9-13)22-21(25)17-6-8-20(24)23(17)11-15-4-7-18-19(10-15)27-12-26-18/h3-5,7,9-10,17H,6,8,11-12H2,1-2H3,(H,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).