2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide

C31H42N4O4 — CID 5025550

About 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide

2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 5025550) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 5025550
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide
• SMILES: CCCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCOC)CN3c2ccccc2)cc1
• InChI: InChI=1S/C31H42N4O4/c1-3-4-5-7-10-25-13-15-26(16-14-25)29(37)33-20-17-31(18-21-33)30(38)34(23-28(36)32-19-22-39-2)24-35(31)27-11-8-6-9-12-27/h6,8-9,11-16H,3-5,7,10,17-24H2,1-2H3,(H,32,36)
• InChIKey: SZYUTNGFRYDGOJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide (CID 5025550) is 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide is CCCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCOC)CN3c2ccccc2)cc1.

What is the InChIKey of 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is SZYUTNGFRYDGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-3-4-5-7-10-25-13-15-26(16-14-25)29(37)33-20-17-31(18-21-33)30(38)34(23-28(36)32-19-22-39-2)24-35(31)27-11-8-6-9-12-27/h6,8-9,11-16H,3-5,7,10,17-24H2,1-2H3,(H,32,36).

What are the key properties of 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide?

2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 534.70 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 5025550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).