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

C33H46N4O3 — CID 4186547

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

2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide (PubChem CID 4186547) has the molecular formula C33H46N4O3 and a molecular weight of 546.76 g/mol. Its IUPAC name is 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 4186547
• Molecular Formula: C33H46N4O3
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.36
• IUPAC Name: 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide
• SMILES: CCCCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)Nc1ccc(C)c(C)c1)CN2c1ccccc1
• InChI: InChI=1S/C33H46N4O3/c1-4-5-6-7-8-9-13-16-31(39)35-21-19-33(20-22-35)32(40)36(25-37(33)29-14-11-10-12-15-29)24-30(38)34-28-18-17-26(2)27(3)23-28/h10-12,14-15,17-18,23H,4-9,13,16,19-22,24-25H2,1-3H3,(H,34,38)
• InChIKey: MYMHJTBICZNTHJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide (CID 4186547) is 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide is CCCCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)Nc1ccc(C)c(C)c1)CN2c1ccccc1.

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

The InChIKey is MYMHJTBICZNTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O3/c1-4-5-6-7-8-9-13-16-31(39)35-21-19-33(20-22-35)32(40)36(25-37(33)29-14-11-10-12-15-29)24-30(38)34-28-18-17-26(2)27(3)23-28/h10-12,14-15,17-18,23H,4-9,13,16,19-22,24-25H2,1-3H3,(H,34,38).

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

2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 546.76 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 4186547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).