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

C40H40N2O4 — CID 5110256

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

N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 5110256) has the molecular formula C40H40N2O4 and a molecular weight of 612.77 g/mol. Its IUPAC name is N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 5110256
• Molecular Formula: C40H40N2O4
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.30
• IUPAC Name: N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: CC1C(CN(Cc2ccccc2)Cc2ccccc2)OC(c2cccc(NC(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C40H40N2O4/c1-29-37(27-42(25-30-12-5-2-6-13-30)26-31-14-7-3-8-15-31)45-40(46-38(29)33-22-20-32(28-43)21-23-33)35-18-11-19-36(24-35)41-39(44)34-16-9-4-10-17-34/h2-24,29,37-38,40,43H,25-28H2,1H3,(H,41,44)
• InChIKey: IERJYFJDEKTYRU-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 5110256) is N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is CC1C(CN(Cc2ccccc2)Cc2ccccc2)OC(c2cccc(NC(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is IERJYFJDEKTYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O4/c1-29-37(27-42(25-30-12-5-2-6-13-30)26-31-14-7-3-8-15-31)45-40(46-38(29)33-22-20-32(28-43)21-23-33)35-18-11-19-36(24-35)41-39(44)34-16-9-4-10-17-34/h2-24,29,37-38,40,43H,25-28H2,1H3,(H,41,44).

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

N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 612.77 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 5110256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).