N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C41H42N2O4 — CID 3360828

About N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 3360828) has the molecular formula C41H42N2O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 3360828
• Molecular Formula: C41H42N2O4
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.31
• IUPAC Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)O1
• InChI: InChI=1S/C41H42N2O4/c1-29(32-11-5-3-6-12-32)43(2)27-38-25-39(34-18-16-30(28-44)17-19-34)47-41(46-38)36-22-20-33(21-23-36)37-15-9-10-31(24-37)26-42-40(45)35-13-7-4-8-14-35/h3-24,29,38-39,41,44H,25-28H2,1-2H3,(H,42,45)
• InChIKey: JFYLNKLWYYAXMW-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	8.01
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]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 3360828) is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)O1.

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

The InChIKey is JFYLNKLWYYAXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O4/c1-29(32-11-5-3-6-12-32)43(2)27-38-25-39(34-18-16-30(28-44)17-19-34)47-41(46-38)36-22-20-33(21-23-36)37-15-9-10-31(24-37)26-42-40(45)35-13-7-4-8-14-35/h3-24,29,38-39,41,44H,25-28H2,1-2H3,(H,42,45).

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

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 626.80 g/mol, XLogP of 8.01, 11 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]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 3360828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).