3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione

C22H24N2O6 — CID 653851

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1OC
InChIInChI=1S/C22H24N2O6/c1-27-17-5-3-14(9-19(17)28-2)7-8-24-21(25)11-16(22(24)26)23-12-15-4-6-18-20(10-15)30-13-29-18/h3-6,9-10,16,23H,7-8,11-13H2,1-2H3
InChIKeyRABXTWXYUCXXKL-UHFFFAOYSA-N
MW412.44 g/mol
LogP1.89
Rot. Bonds8

About 3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione

3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione (PubChem CID 653851) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
PubChem CID653851
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1OC
InChIInChI=1S/C22H24N2O6/c1-27-17-5-3-14(9-19(17)28-2)7-8-24-21(25)11-16(22(24)26)23-12-15-4-6-18-20(10-15)30-13-29-18/h3-6,9-10,16,23H,7-8,11-13H2,1-2H3
InChIKeyRABXTWXYUCXXKL-UHFFFAOYSA-N
XLogP1.89
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione (CID 653851) is 3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione is COc1ccc(CCN2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is RABXTWXYUCXXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-27-17-5-3-14(9-19(17)28-2)7-8-24-21(25)11-16(22(24)26)23-12-15-4-6-18-20(10-15)30-13-29-18/h3-6,9-10,16,23H,7-8,11-13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 412.44 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 653851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).