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

C40H42N2O4 — CID 3590217

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 3590217) has the molecular formula C40H42N2O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• PubChem CID: 3590217
• Molecular Formula: C40H42N2O4
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.31
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• SMILES: CC1C(CN(C)C(C)c2ccc3ccccc3c2)OC(c2ccc(CNC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C40H42N2O4/c1-27-37(25-42(3)28(2)35-22-21-31-9-7-8-12-36(31)23-35)45-40(46-38(27)32-17-15-30(26-43)16-18-32)34-19-13-29(14-20-34)24-41-39(44)33-10-5-4-6-11-33/h4-23,27-28,37-38,40,43H,24-26H2,1-3H3,(H,41,44)
• InChIKey: LDMHNAWLWJQFMD-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 3590217) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is CC1C(CN(C)C(C)c2ccc3ccccc3c2)OC(c2ccc(CNC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is LDMHNAWLWJQFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O4/c1-27-37(25-42(3)28(2)35-22-21-31-9-7-8-12-36(31)23-35)45-40(46-38(27)32-17-15-30(26-43)16-18-32)34-19-13-29(14-20-34)24-41-39(44)33-10-5-4-6-11-33/h4-23,27-28,37-38,40,43H,24-26H2,1-3H3,(H,41,44).

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 614.79 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 3590217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).