N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide

C32H40N2O5 — CID 4655209

About N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 4655209) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 4655209
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(C2OC(CN(C)C(C)C(O)c3ccccc3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H40N2O5/c1-21-29(19-34(4)22(2)30(37)26-8-6-5-7-9-26)38-32(28-16-10-24(11-17-28)18-33-23(3)36)39-31(21)27-14-12-25(20-35)13-15-27/h5-17,21-22,29-32,35,37H,18-20H2,1-4H3,(H,33,36)
• InChIKey: LTHGARBKSGGVFK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 4655209) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C2OC(CN(C)C(C)C(O)c3ccccc3)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is LTHGARBKSGGVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-21-29(19-34(4)22(2)30(37)26-8-6-5-7-9-26)38-32(28-16-10-24(11-17-28)18-33-23(3)36)39-31(21)27-14-12-25(20-35)13-15-27/h5-17,21-22,29-32,35,37H,18-20H2,1-4H3,(H,33,36).

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 532.68 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 4655209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).