2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C33H48N2O3 — CID 76556821

About 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 76556821) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• PubChem CID: 76556821
• Molecular Formula: C33H48N2O3
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.37
• IUPAC Name: 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• SMILES: CCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/CCOC)C1Cc1ccccc1
• InChI: InChI=1S/C33H48N2O3/c1-9-13-24-21-35(31(34-16-17-38-8)26(24)18-23-14-11-10-12-15-23)22-29(36)25-19-27(32(2,3)4)30(37)28(20-25)33(5,6)7/h10-12,14-15,19-20,24,26,37H,9,13,16-18,21-22H2,1-8H3/b34-31+
• InChIKey: KPUMFBBSZQHION-WUVHBKSUSA-N
• XLogP: 6.81
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The IUPAC name of 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 76556821) is 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

What is the SMILES notation for 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The canonical SMILES for 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/CCOC)C1Cc1ccccc1.

What is the InChIKey of 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The InChIKey is KPUMFBBSZQHION-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-9-13-24-21-35(31(34-16-17-38-8)26(24)18-23-14-11-10-12-15-23)22-29(36)25-19-27(32(2,3)4)30(37)28(20-25)33(5,6)7/h10-12,14-15,19-20,24,26,37H,9,13,16-18,21-22H2,1-8H3/b34-31+.

What are the key properties of 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 520.76 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 76556821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).