[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C22H24N2O6 — CID 7861431

About [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861431) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 7861431
• Molecular Formula: C22H24N2O6
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.16
• IUPAC Name: [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)[C@@H]2COc3ccccc3O2)c(C)c1
• InChI: InChI=1S/C22H24N2O6/c1-13-8-14(2)21(15(3)9-13)24-19(25)10-23-20(26)12-29-22(27)18-11-28-16-6-4-5-7-17(16)30-18/h4-9,18H,10-12H2,1-3H3,(H,23,26)(H,24,25)/t18-/m0/s1
• InChIKey: KOXIVXMIXRKXJP-SFHVURJKSA-N
• XLogP: 2.05
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861431) is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)[C@@H]2COc3ccccc3O2)c(C)c1.

What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is KOXIVXMIXRKXJP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13-8-14(2)21(15(3)9-13)24-19(25)10-23-20(26)12-29-22(27)18-11-28-16-6-4-5-7-17(16)30-18/h4-9,18H,10-12H2,1-3H3,(H,23,26)(H,24,25)/t18-/m0/s1.

What are the key properties of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).