[1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C39H60N2O6 — CID 3508467

About [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 3508467) has the molecular formula C39H60N2O6 and a molecular weight of 652.92 g/mol. Its IUPAC name is [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 3508467
• Molecular Formula: C39H60N2O6
• Molecular Weight: 652.92 g/mol
• Exact Mass: 652.45
• IUPAC Name: [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)C(C)OC(C)=O)c2)O1
• InChI: InChI=1S/C39H60N2O6/c1-5-7-9-11-13-15-24-41(25-16-14-12-10-8-6-2)28-36-27-37(33-22-20-32(29-42)21-23-33)47-39(46-36)34-18-17-19-35(26-34)40-38(44)30(3)45-31(4)43/h17-23,26,30,36-37,39,42H,5-16,24-25,27-29H2,1-4H3,(H,40,44)
• InChIKey: IICFBWIWIUKRIK-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.92
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 3508467) is [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)C(C)OC(C)=O)c2)O1.

What is the InChIKey of [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is IICFBWIWIUKRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N2O6/c1-5-7-9-11-13-15-24-41(25-16-14-12-10-8-6-2)28-36-27-37(33-22-20-32(29-42)21-23-33)47-39(46-36)34-18-17-19-35(26-34)40-38(44)30(3)45-31(4)43/h17-23,26,30,36-37,39,42H,5-16,24-25,27-29H2,1-4H3,(H,40,44).

What are the key properties of [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 652.92 g/mol, XLogP of 8.64, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 3508467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).