[2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate

C26H33NO5 — CID 166468593

About [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate

[2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate (PubChem CID 166468593) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate.

Molecular Properties

• Compound Name: [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate
• PubChem CID: 166468593
• Molecular Formula: C26H33NO5
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.24
• IUPAC Name: [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate
• SMILES: CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H33NO5/c1-16-10-17(2)25(23(11-16)32-19(4)28)26(5,6)14-24(29)27(7)18(3)12-20-8-9-21-22(13-20)31-15-30-21/h8-11,13,18H,12,14-15H2,1-7H3
• InChIKey: YAPGMWOOKVLFDC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate?

The IUPAC name of [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate (CID 166468593) is [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate.

What is the SMILES notation for [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate?

The canonical SMILES for [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate is CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2.

What is the InChIKey of [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate?

The InChIKey is YAPGMWOOKVLFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-16-10-17(2)25(23(11-16)32-19(4)28)26(5,6)14-24(29)27(7)18(3)12-20-8-9-21-22(13-20)31-15-30-21/h8-11,13,18H,12,14-15H2,1-7H3.

What are the key properties of [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate?

[2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate has a molecular weight of 439.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate is sourced from PubChem (CID 166468593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).