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

C31H36N2O4 — CID 4199071

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 4199071) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 4199071
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: CC1C(CN2CCCCC2)OC(c2ccc(NC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C31H36N2O4/c1-22-28(20-33-18-6-3-7-19-33)36-31(37-29(22)24-12-10-23(21-34)11-13-24)26-14-16-27(17-15-26)32-30(35)25-8-4-2-5-9-25/h2,4-5,8-17,22,28-29,31,34H,3,6-7,18-21H2,1H3,(H,32,35)
• InChIKey: MGSPJWKOMBASEB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.71
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-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide?

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide (CID 4199071) is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide is CC1C(CN2CCCCC2)OC(c2ccc(NC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is MGSPJWKOMBASEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-22-28(20-33-18-6-3-7-19-33)36-31(37-29(22)24-12-10-23(21-34)11-13-24)26-14-16-27(17-15-26)32-30(35)25-8-4-2-5-9-25/h2,4-5,8-17,22,28-29,31,34H,3,6-7,18-21H2,1H3,(H,32,35).

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 500.64 g/mol, XLogP of 5.71, 7 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-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 4199071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).