N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

C36H40N2O4 — CID 4081666

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

N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 4081666) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 4081666
• Molecular Formula: C36H40N2O4
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.30
• IUPAC Name: N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1cccc(-c2ccc(C3OC(CN(C)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C36H40N2O4/c1-25-34(23-38(3)22-27-8-5-4-6-9-27)41-36(42-35(25)31-14-12-28(24-39)13-15-31)32-18-16-30(17-19-32)33-11-7-10-29(20-33)21-37-26(2)40/h4-20,25,34-36,39H,21-24H2,1-3H3,(H,37,40)
• InChIKey: FODNEJIFFUSVCO-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 4081666) is N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2ccc(C3OC(CN(C)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is FODNEJIFFUSVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-25-34(23-38(3)22-27-8-5-4-6-9-27)41-36(42-35(25)31-14-12-28(24-39)13-15-31)32-18-16-30(17-19-32)33-11-7-10-29(20-33)21-37-26(2)40/h4-20,25,34-36,39H,21-24H2,1-3H3,(H,37,40).

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

N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 564.73 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 4081666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).