N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide

C26H22N2O6 — CID 24610188

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)NC(C)c4ccc5c(c4)OCO5)cc3C2=O)cc1
InChIInChI=1S/C26H22N2O6/c1-3-32-19-8-6-18(7-9-19)28-25(30)20-10-4-17(12-21(20)26(28)31)24(29)27-15(2)16-5-11-22-23(13-16)34-14-33-22/h4-13,15H,3,14H2,1-2H3,(H,27,29)
InChIKeyIXYXWVOUKJIJLW-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.11
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 24610188) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID24610188
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)NC(C)c4ccc5c(c4)OCO5)cc3C2=O)cc1
InChIInChI=1S/C26H22N2O6/c1-3-32-19-8-6-18(7-9-19)28-25(30)20-10-4-17(12-21(20)26(28)31)24(29)27-15(2)16-5-11-22-23(13-16)34-14-33-22/h4-13,15H,3,14H2,1-2H3,(H,27,29)
InChIKeyIXYXWVOUKJIJLW-UHFFFAOYSA-N
XLogP4.11
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 55962953
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9418967
2-(4-ethoxyphenyl)-1,3-dioxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]isoindole-5-carboxamide
CID 27741644
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 51323882
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 35065979
N-(2,5-diethoxyphenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26662314
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 26111659
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 8604827
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 24610188) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide is CCOc1ccc(N2C(=O)c3ccc(C(=O)NC(C)c4ccc5c(c4)OCO5)cc3C2=O)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is IXYXWVOUKJIJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-3-32-19-8-6-18(7-9-19)28-25(30)20-10-4-17(12-21(20)26(28)31)24(29)27-15(2)16-5-11-22-23(13-16)34-14-33-22/h4-13,15H,3,14H2,1-2H3,(H,27,29).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 24610188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).