3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione

C20H20N2O4 — CID 2859698

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H20N2O4/c23-19-11-16(20(24)22(19)9-8-14-4-2-1-3-5-14)21-12-15-6-7-17-18(10-15)26-13-25-17/h1-7,10,16,21H,8-9,11-13H2
InChIKeyMDUUYSHDUWCJFV-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.88
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione

3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 2859698) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID2859698
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H20N2O4/c23-19-11-16(20(24)22(19)9-8-14-4-2-1-3-5-14)21-12-15-6-7-17-18(10-15)26-13-25-17/h1-7,10,16,21H,8-9,11-13H2
InChIKeyMDUUYSHDUWCJFV-UHFFFAOYSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 2859698) is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione is O=C1CC(NCc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is MDUUYSHDUWCJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-19-11-16(20(24)22(19)9-8-14-4-2-1-3-5-14)21-12-15-6-7-17-18(10-15)26-13-25-17/h1-7,10,16,21H,8-9,11-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione?
3-(1,3-benzodioxol-5-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 352.39 g/mol, XLogP of 1.88, 6 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-ylmethylamino)-1-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2859698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).