3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione

C22H22N2O6 — CID 110564123

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H22N2O6/c1-4-9-24-21(25)19(13-5-7-15(27-2)17(10-13)28-3)20(22(24)26)23-14-6-8-16-18(11-14)30-12-29-16/h5-8,10-11,23H,4,9,12H2,1-3H3
InChIKeyCNGWQNYJQDVDNP-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.03
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110564123) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
PubChem CID110564123
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H22N2O6/c1-4-9-24-21(25)19(13-5-7-15(27-2)17(10-13)28-3)20(22(24)26)23-14-6-8-16-18(11-14)30-12-29-16/h5-8,10-11,23H,4,9,12H2,1-3H3
InChIKeyCNGWQNYJQDVDNP-UHFFFAOYSA-N
XLogP3.03
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564527
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556219
3-(1,3-benzodioxol-5-ylamino)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575182
3-(3,4-dimethoxyphenyl)-4-(4-methoxyanilino)-1-propylpyrrole-2,5-dione
CID 110596911
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione
CID 110596902
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979
3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110564292
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576729
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549200
3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110566021

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione (CID 110564123) is 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is CNGWQNYJQDVDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-9-24-21(25)19(13-5-7-15(27-2)17(10-13)28-3)20(22(24)26)23-14-6-8-16-18(11-14)30-12-29-16/h5-8,10-11,23H,4,9,12H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 410.43 g/mol, XLogP of 3.03, 7 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-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110564123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).