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

C27H34N2O6 — CID 5240184

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

[1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 5240184) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is [1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 5240184
• Molecular Formula: C27H34N2O6
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.24
• IUPAC Name: [1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)C(C)OC(C)=O)cc2)O1
• InChI: InChI=1S/C27H34N2O6/c1-5-14-29(4)16-24-15-25(21-8-6-20(17-30)7-9-21)35-27(34-24)22-10-12-23(13-11-22)28-26(32)18(2)33-19(3)31/h5-13,18,24-25,27,30H,1,14-17H2,2-4H3,(H,28,32)
• InChIKey: VHFVYQDABFWDLX-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 5240184) is [1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)C(C)OC(C)=O)cc2)O1.

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

The InChIKey is VHFVYQDABFWDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-5-14-29(4)16-24-15-25(21-8-6-20(17-30)7-9-21)35-27(34-24)22-10-12-23(13-11-22)28-26(32)18(2)33-19(3)31/h5-13,18,24-25,27,30H,1,14-17H2,2-4H3,(H,28,32).

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

[1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 482.58 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 5240184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).