N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide

C28H26N2O6 — CID 23803634

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
SMILESCCOc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H26N2O6/c1-3-34-22-11-9-21(10-12-22)30-26(31)15-23(28(30)33)29(27(32)20-7-4-18(2)5-8-20)16-19-6-13-24-25(14-19)36-17-35-24/h4-14,23H,3,15-17H2,1-2H3
InChIKeyBXBOTUDBMZARPV-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.10
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide (PubChem CID 23803634) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
PubChem CID23803634
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
SMILESCCOc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H26N2O6/c1-3-34-22-11-9-21(10-12-22)30-26(31)15-23(28(30)33)29(27(32)20-7-4-18(2)5-8-20)16-19-6-13-24-25(14-19)36-17-35-24/h4-14,23H,3,15-17H2,1-2H3
InChIKeyBXBOTUDBMZARPV-UHFFFAOYSA-N
XLogP4.10
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide
CID 23803585
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide
CID 23803632
[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774398
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23915145
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 23859178
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 23971103
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23831012
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)benzamide
CID 4671263
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23972622
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
CID 98122631
(E)-4-[1,3-benzodioxol-5-ylmethyl-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 25246575

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide (CID 23803634) is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide is CCOc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide?
The InChIKey is BXBOTUDBMZARPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-3-34-22-11-9-21(10-12-22)30-26(31)15-23(28(30)33)29(27(32)20-7-4-18(2)5-8-20)16-19-6-13-24-25(14-19)36-17-35-24/h4-14,23H,3,15-17H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide has a molecular weight of 486.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 23803634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).