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

C24H25N3O6 — CID 23773012

IUPACN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide
SMILESCCCC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C24H25N3O6/c1-3-4-22(29)26(13-16-5-10-20-21(11-16)33-14-32-20)19-12-23(30)27(24(19)31)18-8-6-17(7-9-18)25-15(2)28/h5-11,19H,3-4,12-14H2,1-2H3,(H,25,28)
InChIKeyOHWZPFKLGAYTFI-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.83
Rot. Bonds7

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

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide (PubChem CID 23773012) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide.

Molecular Properties

Compound NameN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide
PubChem CID23773012
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC NameN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide
SMILESCCCC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C24H25N3O6/c1-3-4-22(29)26(13-16-5-10-20-21(11-16)33-14-32-20)19-12-23(30)27(24(19)31)18-8-6-17(7-9-18)25-15(2)28/h5-11,19H,3-4,12-14H2,1-2H3,(H,25,28)
InChIKeyOHWZPFKLGAYTFI-UHFFFAOYSA-N
XLogP2.83
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.83
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-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide
CID 23803632
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetamide
CID 1036096
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-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 23998874
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23998802
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-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
CID 23803634
[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-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide
CID 23803585
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 23943015
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
CID 98122631

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide?
The IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide (CID 23773012) is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide.
What is the SMILES notation for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide?
The canonical SMILES for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide is CCCC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide?
The InChIKey is OHWZPFKLGAYTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-3-4-22(29)26(13-16-5-10-20-21(11-16)33-14-32-20)19-12-23(30)27(24(19)31)18-8-6-17(7-9-18)25-15(2)28/h5-11,19H,3-4,12-14H2,1-2H3,(H,25,28).
What are the key properties of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide?
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide has a molecular weight of 451.48 g/mol, XLogP of 2.83, 7 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)butanamide is sourced from PubChem (CID 23773012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).