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

C28H38N2O4 — CID 6688426

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

N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6688426) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6688426
• Molecular Formula: C28H38N2O4
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.28
• IUPAC Name: N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCCCCCC3)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C28H38N2O4/c1-20-26(18-30-15-6-4-3-5-7-16-30)33-28(24-9-8-10-25(17-24)29-21(2)32)34-27(20)23-13-11-22(19-31)12-14-23/h8-14,17,20,26-28,31H,3-7,15-16,18-19H2,1-2H3,(H,29,32)/t20-,26+,27+,28+/m1/s1
• InChIKey: NWLMCHLZEUFMBA-DLMOMKDTSA-N
• XLogP: 5.19
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6688426) is N-[3-[(2R,4R,5S,6S)-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-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCCCCCC3)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is NWLMCHLZEUFMBA-DLMOMKDTSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-20-26(18-30-15-6-4-3-5-7-16-30)33-28(24-9-8-10-25(17-24)29-21(2)32)34-27(20)23-13-11-22(19-31)12-14-23/h8-14,17,20,26-28,31H,3-7,15-16,18-19H2,1-2H3,(H,29,32)/t20-,26+,27+,28+/m1/s1.

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

N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 466.62 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6688426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).