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

C32H44N4O3 — CID 3536256

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

N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 3536256) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• PubChem CID: 3536256
• Molecular Formula: C32H44N4O3
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.34
• IUPAC Name: N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• SMILES: CCCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)Nc1ccc(C)c(C)c1)CN2c1ccccc1
• InChI: InChI=1S/C32H44N4O3/c1-4-5-6-7-8-12-15-30(38)34-20-18-32(19-21-34)31(39)35(24-36(32)28-13-10-9-11-14-28)23-29(37)33-27-17-16-25(2)26(3)22-27/h9-11,13-14,16-17,22H,4-8,12,15,18-21,23-24H2,1-3H3,(H,33,37)
• InChIKey: DTCLDAYJNJFYPN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	5.66
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 N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (CID 3536256) is N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide.

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

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

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

The InChIKey is DTCLDAYJNJFYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-4-5-6-7-8-12-15-30(38)34-20-18-32(19-21-34)31(39)35(24-36(32)28-13-10-9-11-14-28)23-29(37)33-27-17-16-25(2)26(3)22-27/h9-11,13-14,16-17,22H,4-8,12,15,18-21,23-24H2,1-3H3,(H,33,37).

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

N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 532.73 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 3536256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).