2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide

C21H23N3O4 — CID 24792243

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23N3O4/c1-14-4-7-16(8-5-14)23-21(26)24-10-2-3-17(24)20(25)22-12-15-6-9-18-19(11-15)28-13-27-18/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyYVUTVJFCJZPYPG-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.04
Rot. Bonds4

About 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide

2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 24792243) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID24792243
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23N3O4/c1-14-4-7-16(8-5-14)23-21(26)24-10-2-3-17(24)20(25)22-12-15-6-9-18-19(11-15)28-13-27-18/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyYVUTVJFCJZPYPG-UHFFFAOYSA-N
XLogP3.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468684
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 649014
(2S)-1-N-(3-acetylphenyl)-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1443493
(2R)-2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 1468785
(2R)-1-N-(4-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468552
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxamide
CID 4260306
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 56807672
2-N-(cyclohexylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3221241
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
1-N-benzyl-2-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219635

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide (CID 24792243) is 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide is Cc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is YVUTVJFCJZPYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-4-7-16(8-5-14)23-21(26)24-10-2-3-17(24)20(25)22-12-15-6-9-18-19(11-15)28-13-27-18/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 24792243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).