N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

C49H67N3O4 — CID 3441134

About N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (PubChem CID 3441134) has the molecular formula C49H67N3O4 and a molecular weight of 762.09 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• PubChem CID: 3441134
• Molecular Formula: C49H67N3O4
• Molecular Weight: 762.09 g/mol
• Exact Mass: 761.51
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(CN(C)CCc3ccccn3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C49H67N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-46(54)51-36-39-25-31-43(32-26-39)49-55-45(37-52(2)35-33-44-23-19-20-34-50-44)47(41-21-16-15-17-22-41)48(56-49)42-29-27-40(38-53)28-30-42/h15-17,19-23,25-32,34,45,47-49,53H,3-14,18,24,33,35-38H2,1-2H3,(H,51,54)
• InChIKey: BJHPYQCWILZZBD-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.09
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (CID 3441134) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

What is the SMILES notation for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(CN(C)CCc3ccccn3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The InChIKey is BJHPYQCWILZZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-46(54)51-36-39-25-31-43(32-26-39)49-55-45(37-52(2)35-33-44-23-19-20-34-50-44)47(41-21-16-15-17-22-41)48(56-49)42-29-27-40(38-53)28-30-42/h15-17,19-23,25-32,34,45,47-49,53H,3-14,18,24,33,35-38H2,1-2H3,(H,51,54).

What are the key properties of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide has a molecular weight of 762.09 g/mol, XLogP of 10.78, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is sourced from PubChem (CID 3441134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).