3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione

C24H25N3O5 — CID 54386684

IUPAC3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCCOc1ccc(C=c2[nH]c(=O)c(=Cc3ccc4c(c3)OCO4)[nH]c2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-27(2)10-3-11-30-18-7-4-16(5-8-18)12-19-23(28)26-20(24(29)25-19)13-17-6-9-21-22(14-17)32-15-31-21/h4-9,12-14H,3,10-11,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyVDSNYCVUFWOTRA-UHFFFAOYSA-N
MW435.48 g/mol
LogP0.78
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione

3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione (PubChem CID 54386684) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
PubChem CID54386684
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCCOc1ccc(C=c2[nH]c(=O)c(=Cc3ccc4c(c3)OCO4)[nH]c2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-27(2)10-3-11-30-18-7-4-16(5-8-18)12-19-23(28)26-20(24(29)25-19)13-17-6-9-21-22(14-17)32-15-31-21/h4-9,12-14H,3,10-11,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyVDSNYCVUFWOTRA-UHFFFAOYSA-N
XLogP0.78
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione (CID 54386684) is 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione is CN(C)CCCOc1ccc(C=c2[nH]c(=O)c(=Cc3ccc4c(c3)OCO4)[nH]c2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is VDSNYCVUFWOTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-27(2)10-3-11-30-18-7-4-16(5-8-18)12-19-23(28)26-20(24(29)25-19)13-17-6-9-21-22(14-17)32-15-31-21/h4-9,12-14H,3,10-11,15H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione?
3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 435.48 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 54386684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).