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

C39H40N2O4 — CID 4166984

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

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 4166984) has the molecular formula C39H40N2O4 and a molecular weight of 600.76 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 4166984
• Molecular Formula: C39H40N2O4
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.30
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: CC1C(CN(C)C(C)c2ccc3ccccc3c2)OC(c2cccc(NC(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C39H40N2O4/c1-26-36(24-41(3)27(2)32-21-20-29-10-7-8-13-33(29)22-32)44-39(45-37(26)30-18-16-28(25-42)17-19-30)34-14-9-15-35(23-34)40-38(43)31-11-5-4-6-12-31/h4-23,26-27,36-37,39,42H,24-25H2,1-3H3,(H,40,43)
• InChIKey: MDVDHVCWQNVTCR-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 4166984) is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is CC1C(CN(C)C(C)c2ccc3ccccc3c2)OC(c2cccc(NC(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is MDVDHVCWQNVTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O4/c1-26-36(24-41(3)27(2)32-21-20-29-10-7-8-13-33(29)22-32)44-39(45-37(26)30-18-16-28(25-42)17-19-30)34-14-9-15-35(23-34)40-38(43)31-11-5-4-6-12-31/h4-23,26-27,36-37,39,42H,24-25H2,1-3H3,(H,40,43).

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

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 600.76 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 4166984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).