3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione

C18H16N2O4 — CID 3584205

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)CC(Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H16N2O4/c1-11-4-2-3-5-14(11)20-17(21)9-13(18(20)22)19-12-6-7-15-16(8-12)24-10-23-15/h2-8,13,19H,9-10H2,1H3
InChIKeyBQCGOKSDTJKOTL-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.47
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 3584205) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione
PubChem CID3584205
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)CC(Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H16N2O4/c1-11-4-2-3-5-14(11)20-17(21)9-13(18(20)22)19-12-6-7-15-16(8-12)24-10-23-15/h2-8,13,19H,9-10H2,1H3
InChIKeyBQCGOKSDTJKOTL-UHFFFAOYSA-N
XLogP2.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione (CID 3584205) is 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione is Cc1ccccc1N1C(=O)CC(Nc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is BQCGOKSDTJKOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-4-2-3-5-14(11)20-17(21)9-13(18(20)22)19-12-6-7-15-16(8-12)24-10-23-15/h2-8,13,19H,9-10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 324.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-(2-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3584205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).