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

C39H44N2O6 — CID 5166226

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

N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 5166226) has the molecular formula C39H44N2O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 5166226
• Molecular Formula: C39H44N2O6
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.32
• IUPAC Name: N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)Cc2ccc(C3OC(CN(C)C(C)C(O)c4ccccc4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C39H44N2O6/c1-25-35(23-41(4)26(2)37(45)30-9-6-5-7-10-30)46-39(47-38(25)31-17-15-29(24-42)16-18-31)32-19-13-28(14-20-32)21-36(44)40-34-12-8-11-33(22-34)27(3)43/h5-20,22,25-26,35,37-39,42,45H,21,23-24H2,1-4H3,(H,40,44)
• InChIKey: KPMNDRNMEIKIRZ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 5166226) is N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)c1cccc(NC(=O)Cc2ccc(C3OC(CN(C)C(C)C(O)c4ccccc4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is KPMNDRNMEIKIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O6/c1-25-35(23-41(4)26(2)37(45)30-9-6-5-7-10-30)46-39(47-38(25)31-17-15-29(24-42)16-18-31)32-19-13-28(14-20-32)21-36(44)40-34-12-8-11-33(22-34)27(3)43/h5-20,22,25-26,35,37-39,42,45H,21,23-24H2,1-4H3,(H,40,44).

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

N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 636.79 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 5166226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).