2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C26H31BrN4O3 — CID 142078686

About 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 142078686) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 142078686
• Molecular Formula: C26H31BrN4O3
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.16
• IUPAC Name: 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: O=CCC1CN(Cc2ccccc2C(=O)NCCN2CCCC2)C(=O)N(c2ccc(Br)cc2)C1
• InChI: InChI=1S/C26H31BrN4O3/c27-22-7-9-23(10-8-22)31-18-20(11-16-32)17-30(26(31)34)19-21-5-1-2-6-24(21)25(33)28-12-15-29-13-3-4-14-29/h1-2,5-10,16,20H,3-4,11-15,17-19H2,(H,28,33)
• InChIKey: MESIUCNHBSZYJX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 142078686) is 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=CCC1CN(Cc2ccccc2C(=O)NCCN2CCCC2)C(=O)N(c2ccc(Br)cc2)C1.

What is the InChIKey of 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is MESIUCNHBSZYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c27-22-7-9-23(10-8-22)31-18-20(11-16-32)17-30(26(31)34)19-21-5-1-2-6-24(21)25(33)28-12-15-29-13-3-4-14-29/h1-2,5-10,16,20H,3-4,11-15,17-19H2,(H,28,33).

What are the key properties of 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 527.46 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-bromophenyl)-2-oxo-5-(2-oxoethyl)-1,3-diazinan-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 142078686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).