1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide

C21H21N3O5 — CID 3230325

IUPAC1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H21N3O5/c1-13(25)14-4-2-5-15(10-14)23-21(27)24-9-3-6-17(24)20(26)22-16-7-8-18-19(11-16)29-12-28-18/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyUKKYVQSFVGPUJW-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.25
Rot. Bonds4

About 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide

1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 3230325) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID3230325
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H21N3O5/c1-13(25)14-4-2-5-15(10-14)23-21(27)24-9-3-6-17(24)20(26)22-16-7-8-18-19(11-16)29-12-28-18/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyUKKYVQSFVGPUJW-UHFFFAOYSA-N
XLogP3.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-{[(3,4,5-trimethoxyphenyl)amino]methyl}-2,3-dihydro-1H-indole-2,3-dione
CID 2731732
N-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)carbamoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-methylbenzamide
CID 168291467
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 2221614
Methyl 4-[(1,3-benzodioxol-5-ylcarbamoyl)amino]benzoate
CID 6470376
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide
CID 9442147
N-1,3-benzodioxol-5-yl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-L-prolinamide
CID 16399116
1-(3-Acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea
CID 17282501
3-[(1,3-Benzodioxol-5-ylcarbamoyl)amino]benzoic acid
CID 24818587
N-Benzo[1,3]dioxol-5-yl-2-(2-oxo-2H-benzo[cd]indol-1-yl)-acetamide
CID 602757
N-(3,4-dimethoxyphenyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 3236167
N-1,3-benzodioxol-5-yl-2-cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 3243353
N-1,3-benzodioxol-5-yl-3-oxo-2-propylisoindoline-4-carboxamide
CID 3244572

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide (CID 3230325) is 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide is CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is UKKYVQSFVGPUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(25)14-4-2-5-15(10-14)23-21(27)24-9-3-6-17(24)20(26)22-16-7-8-18-19(11-16)29-12-28-18/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide?
1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 395.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-acetylphenyl)-2-N-(1,3-benzodioxol-5-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 3230325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).