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

C28H25N3O6 — CID 23803632

IUPACN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H25N3O6/c1-17-3-6-20(7-4-17)27(34)30(15-19-5-12-24-25(13-19)37-16-36-24)23-14-26(33)31(28(23)35)22-10-8-21(9-11-22)29-18(2)32/h3-13,23H,14-16H2,1-2H3,(H,29,32)
InChIKeyPOVPAUOSKFPKOO-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.66
Rot. Bonds6

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

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide (PubChem CID 23803632) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide
PubChem CID23803632
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC NameN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H25N3O6/c1-17-3-6-20(7-4-17)27(34)30(15-19-5-12-24-25(13-19)37-16-36-24)23-14-26(33)31(28(23)35)22-10-8-21(9-11-22)29-18(2)32/h3-13,23H,14-16H2,1-2H3,(H,29,32)
InChIKeyPOVPAUOSKFPKOO-UHFFFAOYSA-N
XLogP3.66
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.66
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-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
CID 23803634
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide
CID 23773012
[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-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23915145
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
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetamide
CID 1036096
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 23916633
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-benzyl-4-methoxybenzamide
CID 23972483
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23831012
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 1366439
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide?
The IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide (CID 23803632) is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide.
What is the SMILES notation for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide?
The canonical SMILES for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide is CC(=O)Nc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide?
The InChIKey is POVPAUOSKFPKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-17-3-6-20(7-4-17)27(34)30(15-19-5-12-24-25(13-19)37-16-36-24)23-14-26(33)31(28(23)35)22-10-8-21(9-11-22)29-18(2)32/h3-13,23H,14-16H2,1-2H3,(H,29,32).
What are the key properties of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide?
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide has a molecular weight of 499.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide is sourced from PubChem (CID 23803632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).