3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione

C24H28N2O5 — CID 2858303

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C24H28N2O5/c1-2-3-4-5-12-29-19-9-7-18(8-10-19)26-23(27)14-20(24(26)28)25-15-17-6-11-21-22(13-17)31-16-30-21/h6-11,13,20,25H,2-5,12,14-16H2,1H3
InChIKeyFNTHCIWHIAELJF-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.80
Rot. Bonds10

About 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione

3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2858303) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2858303
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C24H28N2O5/c1-2-3-4-5-12-29-19-9-7-18(8-10-19)26-23(27)14-20(24(26)28)25-15-17-6-11-21-22(13-17)31-16-30-21/h6-11,13,20,25H,2-5,12,14-16H2,1H3
InChIKeyFNTHCIWHIAELJF-UHFFFAOYSA-N
XLogP3.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-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

(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
CID 2273409
butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937089
(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1365605
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2877197
(E)-4-[1,3-benzodioxol-5-ylmethyl-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 25246575
(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 28660319
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione
CID 1118659
2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
CID 7013367
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
CID 98122631
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 5066691

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione (CID 2858303) is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione is CCCCCCOc1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is FNTHCIWHIAELJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-2-3-4-5-12-29-19-9-7-18(8-10-19)26-23(27)14-20(24(26)28)25-15-17-6-11-21-22(13-17)31-16-30-21/h6-11,13,20,25H,2-5,12,14-16H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione?
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 424.50 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2858303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).