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

C41H44N2O4 — CID 4612201

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

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 4612201) has the molecular formula C41H44N2O4 and a molecular weight of 628.81 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 4612201
• Molecular Formula: C41H44N2O4
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.33
• IUPAC Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1cccc(-c2ccc(C3OC(CN(C)C(C)c4ccc5ccccc5c4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C41H44N2O4/c1-27-39(25-43(4)28(2)36-21-18-32-9-5-6-10-38(32)23-36)46-41(47-40(27)34-14-12-30(26-44)13-15-34)35-19-16-33(17-20-35)37-11-7-8-31(22-37)24-42-29(3)45/h5-23,27-28,39-41,44H,24-26H2,1-4H3,(H,42,45)
• InChIKey: NUSADPOJFSOVCG-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 4612201) is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2ccc(C3OC(CN(C)C(C)c4ccc5ccccc5c4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is NUSADPOJFSOVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2O4/c1-27-39(25-43(4)28(2)36-21-18-32-9-5-6-10-38(32)23-36)46-41(47-40(27)34-14-12-30(26-44)13-15-34)35-19-16-33(17-20-35)37-11-7-8-31(22-37)24-42-29(3)45/h5-23,27-28,39-41,44H,24-26H2,1-4H3,(H,42,45).

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

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 628.81 g/mol, XLogP of 8.12, 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-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 4612201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).