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

C40H49N3O5 — CID 4225897

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

6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 4225897) has the molecular formula C40H49N3O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 4225897
• Molecular Formula: C40H49N3O5
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.37
• IUPAC Name: 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CN(C)C(C)c3ccc4ccccc4c3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C40H49N3O5/c1-27-37(25-43(4)28(2)34-18-17-31-10-7-8-11-35(31)24-34)47-40(48-39(27)32-15-13-30(26-44)14-16-32)33-19-21-36(22-20-33)42-38(46)12-6-5-9-23-41-29(3)45/h7-8,10-11,13-22,24,27-28,37,39-40,44H,5-6,9,12,23,25-26H2,1-4H3,(H,41,45)(H,42,46)
• InChIKey: FFYQTNWUPOYHCC-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
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 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 4225897) is 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CN(C)C(C)c3ccc4ccccc4c3)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is FFYQTNWUPOYHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O5/c1-27-37(25-43(4)28(2)34-18-17-31-10-7-8-11-35(31)24-34)47-40(48-39(27)32-15-13-30(26-44)14-16-32)33-19-21-36(22-20-33)42-38(46)12-6-5-9-23-41-29(3)45/h7-8,10-11,13-22,24,27-28,37,39-40,44H,5-6,9,12,23,25-26H2,1-4H3,(H,41,45)(H,42,46).

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

6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 651.85 g/mol, XLogP of 7.45, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 4225897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).