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

C37H40N2O5 — CID 4217004

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

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 4217004) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 4217004
• Molecular Formula: C37H40N2O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.29
• IUPAC Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: CC1C(CN2CCOCC2)OC(c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C37H40N2O5/c1-26-34(24-39-18-20-42-21-19-39)43-37(44-35(26)30-12-10-27(25-40)11-13-30)32-16-14-29(15-17-32)33-9-5-6-28(22-33)23-38-36(41)31-7-3-2-4-8-31/h2-17,22,26,34-35,37,40H,18-21,23-25H2,1H3,(H,38,41)
• InChIKey: MJQRGCSKTLIUJG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 4217004) is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is CC1C(CN2CCOCC2)OC(c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is MJQRGCSKTLIUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-26-34(24-39-18-20-42-21-19-39)43-37(44-35(26)30-12-10-27(25-40)11-13-30)32-16-14-29(15-17-32)33-9-5-6-28(22-33)23-38-36(41)31-7-3-2-4-8-31/h2-17,22,26,34-35,37,40H,18-21,23-25H2,1H3,(H,38,41).

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

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 592.74 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 4217004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).