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

C29H46N4O4 — CID 42773681

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

N-(3-ethoxypropyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 42773681) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-(3-ethoxypropyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• PubChem CID: 42773681
• Molecular Formula: C29H46N4O4
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.35
• IUPAC Name: N-(3-ethoxypropyl)-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)NCCCOCC)CN2c1ccccc1
• InChI: InChI=1S/C29H46N4O4/c1-3-5-6-7-8-12-16-27(35)31-20-17-29(18-21-31)28(36)32(23-26(34)30-19-13-22-37-4-2)24-33(29)25-14-10-9-11-15-25/h9-11,14-15H,3-8,12-13,16-24H2,1-2H3,(H,30,34)
• InChIKey: OPZXUQQTMBIXEH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-ethoxypropyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (CID 42773681) is N-(3-ethoxypropyl)-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-ethoxypropyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The canonical SMILES for N-(3-ethoxypropyl)-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)NCCCOCC)CN2c1ccccc1.

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

The InChIKey is OPZXUQQTMBIXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-3-5-6-7-8-12-16-27(35)31-20-17-29(18-21-31)28(36)32(23-26(34)30-19-13-22-37-4-2)24-33(29)25-14-10-9-11-15-25/h9-11,14-15H,3-8,12-13,16-24H2,1-2H3,(H,30,34).

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

N-(3-ethoxypropyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 514.71 g/mol, XLogP of 3.95, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxypropyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 42773681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).