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

C36H44N2O5 — CID 3592179

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

N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 3592179) has the molecular formula C36H44N2O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 3592179
• Molecular Formula: C36H44N2O5
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.33
• IUPAC Name: N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)Cc2ccc(C3OC(CN4CCCCCCC4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C36H44N2O5/c1-25-33(23-38-19-6-4-3-5-7-20-38)42-36(43-35(25)29-15-13-28(24-39)14-16-29)30-17-11-27(12-18-30)21-34(41)37-32-10-8-9-31(22-32)26(2)40/h8-18,22,25,33,35-36,39H,3-7,19-21,23-24H2,1-2H3,(H,37,41)
• InChIKey: SEKQELVWROCIFB-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 3592179) is N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)c1cccc(NC(=O)Cc2ccc(C3OC(CN4CCCCCCC4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is SEKQELVWROCIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O5/c1-25-33(23-38-19-6-4-3-5-7-20-38)42-36(43-35(25)29-15-13-28(24-39)14-16-29)30-17-11-27(12-18-30)21-34(41)37-32-10-8-9-31(22-32)26(2)40/h8-18,22,25,33,35-36,39H,3-7,19-21,23-24H2,1-2H3,(H,37,41).

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

N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 584.76 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 3592179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).