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

C33H38N4O4 — CID 4186601

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

2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4186601) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 4186601
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: CCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2ccc(OC)cc2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C33H38N4O4/c1-3-4-8-25-11-13-26(14-12-25)31(39)35-21-19-33(20-22-35)32(40)36(24-37(33)28-9-6-5-7-10-28)23-30(38)34-27-15-17-29(41-2)18-16-27/h5-7,9-18H,3-4,8,19-24H2,1-2H3,(H,34,38)
• InChIKey: IAXIHXXUEKXQGE-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide (CID 4186601) is 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide is CCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2ccc(OC)cc2)CN3c2ccccc2)cc1.

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

The InChIKey is IAXIHXXUEKXQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-3-4-8-25-11-13-26(14-12-25)31(39)35-21-19-33(20-22-35)32(40)36(24-37(33)28-9-6-5-7-10-28)23-30(38)34-27-15-17-29(41-2)18-16-27/h5-7,9-18H,3-4,8,19-24H2,1-2H3,(H,34,38).

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

2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 554.69 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4186601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).