2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide

C31H40N4O5 — CID 4285143

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

2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4285143) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 4285143
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CCCCOc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCO2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C31H40N4O5/c1-2-3-19-39-26-13-11-24(12-14-26)29(37)33-17-15-31(16-18-33)30(38)34(23-35(31)25-8-5-4-6-9-25)22-28(36)32-21-27-10-7-20-40-27/h4-6,8-9,11-14,27H,2-3,7,10,15-23H2,1H3,(H,32,36)
• InChIKey: XXVZEIGHWPHFMY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 4285143) is 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide is CCCCOc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCO2)CN3c2ccccc2)cc1.

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

The InChIKey is XXVZEIGHWPHFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-2-3-19-39-26-13-11-24(12-14-26)29(37)33-17-15-31(16-18-33)30(38)34(23-35(31)25-8-5-4-6-9-25)22-28(36)32-21-27-10-7-20-40-27/h4-6,8-9,11-14,27H,2-3,7,10,15-23H2,1H3,(H,32,36).

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

2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 548.68 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4285143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).