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

C38H48N4O5 — CID 3877506

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 3877506) has the molecular formula C38H48N4O5 and a molecular weight of 640.83 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 3877506
• Molecular Formula: C38H48N4O5
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.36
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: CCCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C38H48N4O5/c1-4-5-6-8-11-29-14-17-31(18-15-29)36(44)40-24-21-38(22-25-40)37(45)41(28-42(38)32-12-9-7-10-13-32)27-35(43)39-23-20-30-16-19-33(46-2)34(26-30)47-3/h7,9-10,12-19,26H,4-6,8,11,20-25,27-28H2,1-3H3,(H,39,43)
• InChIKey: ZAOYMZZWBFPUBO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	5.47
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 N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 3877506) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is CCCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)CN3c2ccccc2)cc1.

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

The InChIKey is ZAOYMZZWBFPUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O5/c1-4-5-6-8-11-29-14-17-31(18-15-29)36(44)40-24-21-38(22-25-40)37(45)41(28-42(38)32-12-9-7-10-13-32)27-35(43)39-23-20-30-16-19-33(46-2)34(26-30)47-3/h7,9-10,12-19,26H,4-6,8,11,20-25,27-28H2,1-3H3,(H,39,43).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 640.83 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 3877506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).