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

C26H21BrN2O5 — CID 23972622

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide (PubChem CID 23972622) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
• PubChem CID: 23972622
• Molecular Formula: C26H21BrN2O5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.06
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC(=O)N(c3ccc(Br)cc3)C2=O)c1
• InChI: InChI=1S/C26H21BrN2O5/c1-16-3-2-4-18(11-16)25(31)28(14-17-5-10-22-23(12-17)34-15-33-22)21-13-24(30)29(26(21)32)20-8-6-19(27)7-9-20/h2-12,21H,13-15H2,1H3
• InChIKey: HMZDYAJFCJXYSZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide (CID 23972622) is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide is Cc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC(=O)N(c3ccc(Br)cc3)C2=O)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide?

The InChIKey is HMZDYAJFCJXYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-16-3-2-4-18(11-16)25(31)28(14-17-5-10-22-23(12-17)34-15-33-22)21-13-24(30)29(26(21)32)20-8-6-19(27)7-9-20/h2-12,21H,13-15H2,1H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide has a molecular weight of 521.37 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 23972622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).