2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide

C41H60ClN3O5 — CID 102021840

About 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide

2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide (PubChem CID 102021840) has the molecular formula C41H60ClN3O5 and a molecular weight of 710.40 g/mol. Its IUPAC name is 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 102021840
• Molecular Formula: C41H60ClN3O5
• Molecular Weight: 710.40 g/mol
• Exact Mass: 709.42
• IUPAC Name: 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)C(C)(C)C)N1C(=O)CN(Cc2ccccc2)C1=O
• InChI: InChI=1S/C41H60ClN3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-50-35-27-26-33(42)29-34(35)43-39(48)37(38(47)41(2,3)4)45-36(46)31-44(40(45)49)30-32-24-21-20-22-25-32/h20-22,24-27,29,37H,5-19,23,28,30-31H2,1-4H3,(H,43,48)
• InChIKey: QWYHAYHVQLWIFU-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.40
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide (CID 102021840) is 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide is CCCCCCCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)C(C)(C)C)N1C(=O)CN(Cc2ccccc2)C1=O.

What is the InChIKey of 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide?

The InChIKey is QWYHAYHVQLWIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60ClN3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-50-35-27-26-33(42)29-34(35)43-39(48)37(38(47)41(2,3)4)45-36(46)31-44(40(45)49)30-32-24-21-20-22-25-32/h20-22,24-27,29,37H,5-19,23,28,30-31H2,1-4H3,(H,43,48).

What are the key properties of 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide?

2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide has a molecular weight of 710.40 g/mol, XLogP of 10.37, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 102021840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).