[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate

C32H36N2O6 — CID 16507798

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate (PubChem CID 16507798) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate.

Molecular Properties

• Compound Name: [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
• PubChem CID: 16507798
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
• SMILES: CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1)c1ccccc1
• InChI: InChI=1S/C32H36N2O6/c1-4-38-28-16-9-8-15-27(28)33-31(36)30(24-13-6-5-7-14-24)40-32(37)25-17-19-26(20-18-25)39-21-29(35)34-22(2)11-10-12-23(34)3/h5-9,13-20,22-23,30H,4,10-12,21H2,1-3H3,(H,33,36)
• InChIKey: PHRPKRLKHIOHRA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?

The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate (CID 16507798) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate.

What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?

The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate is CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1)c1ccccc1.

What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?

The InChIKey is PHRPKRLKHIOHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-4-38-28-16-9-8-15-27(28)33-31(36)30(24-13-6-5-7-14-24)40-32(37)25-17-19-26(20-18-25)39-21-29(35)34-22(2)11-10-12-23(34)3/h5-9,13-20,22-23,30H,4,10-12,21H2,1-3H3,(H,33,36).

What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate has a molecular weight of 544.65 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 16507798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).