3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide

C24H18N2O5 — CID 56506794

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H18N2O5/c27-22(11-9-15-8-10-20-21(12-15)31-14-30-20)25-16-4-3-5-17(13-16)26-23(28)18-6-1-2-7-19(18)24(26)29/h1-8,10,12-13H,9,11,14H2,(H,25,27)
InChIKeyMLQOKAFPOFDGGG-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.79
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide (PubChem CID 56506794) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
PubChem CID56506794
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H18N2O5/c27-22(11-9-15-8-10-20-21(12-15)31-14-30-20)25-16-4-3-5-17(13-16)26-23(28)18-6-1-2-7-19(18)24(26)29/h1-8,10,12-13H,9,11,14H2,(H,25,27)
InChIKeyMLQOKAFPOFDGGG-UHFFFAOYSA-N
XLogP3.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 55609804
3-(2,3-dichlorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56507680
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 56508207
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 56507697
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 168518228
3-(1,3-benzodioxol-5-yl)-N-(2,6-diethylphenyl)propanamide
CID 16574716
3-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]propanamide
CID 24582409
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56508469
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(3-methylphenyl)benzamide
CID 24555317
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 19293071
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 28713210

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide (CID 56506794) is 3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide?
The InChIKey is MLQOKAFPOFDGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c27-22(11-9-15-8-10-20-21(12-15)31-14-30-20)25-16-4-3-5-17(13-16)26-23(28)18-6-1-2-7-19(18)24(26)29/h1-8,10,12-13H,9,11,14H2,(H,25,27).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide has a molecular weight of 414.42 g/mol, XLogP of 3.79, 5 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-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide is sourced from PubChem (CID 56506794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).