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

C31H40Cl2N4O3 — CID 5099924

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2-ethylhexanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 5099924) has the molecular formula C31H40Cl2N4O3 and a molecular weight of 587.59 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2-ethylhexanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2-ethylhexanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 5099924
• Molecular Formula: C31H40Cl2N4O3
• Molecular Weight: 587.59 g/mol
• Exact Mass: 586.25
• IUPAC Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2-ethylhexanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: CCCCC(CC)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCCc1ccc(Cl)cc1Cl)CN2c1ccccc1
• InChI: InChI=1S/C31H40Cl2N4O3/c1-3-5-9-23(4-2)29(39)35-18-15-31(16-19-35)30(40)36(22-37(31)26-10-7-6-8-11-26)21-28(38)34-17-14-24-12-13-25(32)20-27(24)33/h6-8,10-13,20,23H,3-5,9,14-19,21-22H2,1-2H3,(H,34,38)
• InChIKey: PNMRWAGUXJRIOL-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2-ethylhexanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 5099924) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2-ethylhexanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

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

The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2-ethylhexanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is CCCCC(CC)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCCc1ccc(Cl)cc1Cl)CN2c1ccccc1.

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

The InChIKey is PNMRWAGUXJRIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N4O3/c1-3-5-9-23(4-2)29(39)35-18-15-31(16-19-35)30(40)36(22-37(31)26-10-7-6-8-11-26)21-28(38)34-17-14-24-12-13-25(32)20-27(24)33/h6-8,10-13,20,23H,3-5,9,14-19,21-22H2,1-2H3,(H,34,38).

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2-ethylhexanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 587.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2-ethylhexanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 5099924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).