4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide

C36H54N2O4 — CID 91477676

About 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide

4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide (PubChem CID 91477676) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide
• PubChem CID: 91477676
• Molecular Formula: C36H54N2O4
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.41
• IUPAC Name: 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide
• SMILES: CCCCCCCCCCCCC(CCC(=O)NC(CN1CCCC1)C(O)c1ccccc1)c1cccc2c1OCO2
• InChI: InChI=1S/C36H54N2O4/c1-2-3-4-5-6-7-8-9-10-12-18-29(31-21-17-22-33-36(31)42-28-41-33)23-24-34(39)37-32(27-38-25-15-16-26-38)35(40)30-19-13-11-14-20-30/h11,13-14,17,19-22,29,32,35,40H,2-10,12,15-16,18,23-28H2,1H3,(H,37,39)
• InChIKey: CXCIIIJBQOSPHV-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.84
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
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 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide?

The IUPAC name of 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide (CID 91477676) is 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide.

What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide?

The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide is CCCCCCCCCCCCC(CCC(=O)NC(CN1CCCC1)C(O)c1ccccc1)c1cccc2c1OCO2.

What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide?

The InChIKey is CXCIIIJBQOSPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-2-3-4-5-6-7-8-9-10-12-18-29(31-21-17-22-33-36(31)42-28-41-33)23-24-34(39)37-32(27-38-25-15-16-26-38)35(40)30-19-13-11-14-20-30/h11,13-14,17,19-22,29,32,35,40H,2-10,12,15-16,18,23-28H2,1H3,(H,37,39).

What are the key properties of 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide?

4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide has a molecular weight of 578.84 g/mol, XLogP of 7.90, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide is sourced from PubChem (CID 91477676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).