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

C37H58N2O4 — CID 6706172

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

N-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6706172) has the molecular formula C37H58N2O4 and a molecular weight of 594.88 g/mol. Its IUPAC name is N-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6706172
• Molecular Formula: C37H58N2O4
• Molecular Weight: 594.88 g/mol
• Exact Mass: 594.44
• IUPAC Name: N-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2ccc(NC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C37H58N2O4/c1-5-7-9-11-13-15-25-39(26-16-14-12-10-8-6-2)27-35-29(3)36(32-19-17-31(28-40)18-20-32)43-37(42-35)33-21-23-34(24-22-33)38-30(4)41/h17-24,29,35-37,40H,5-16,25-28H2,1-4H3,(H,38,41)/t29-,35+,36?,37+/m1/s1
• InChIKey: LFNLMHUXAPHVKR-QQYKLCCVSA-N
• XLogP: 8.95
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.88
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6706172) is N-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2ccc(NC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@@H]1C.

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

The InChIKey is LFNLMHUXAPHVKR-QQYKLCCVSA-N. The full InChI is InChI=1S/C37H58N2O4/c1-5-7-9-11-13-15-25-39(26-16-14-12-10-8-6-2)27-35-29(3)36(32-19-17-31(28-40)18-20-32)43-37(42-35)33-21-23-34(24-22-33)38-30(4)41/h17-24,29,35-37,40H,5-16,25-28H2,1-4H3,(H,38,41)/t29-,35+,36?,37+/m1/s1.

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

N-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 594.88 g/mol, XLogP of 8.95, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6706172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).