[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C20H21N3O6 — CID 18145293

About [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 18145293) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
• PubChem CID: 18145293
• Molecular Formula: C20H21N3O6
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.14
• IUPAC Name: [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
• SMILES: Cc1ccc(CN(C)C(=O)COC(=O)c2ccccc2CN2C(=O)CNC2=O)o1
• InChI: InChI=1S/C20H21N3O6/c1-13-7-8-15(29-13)11-22(2)18(25)12-28-19(26)16-6-4-3-5-14(16)10-23-17(24)9-21-20(23)27/h3-8H,9-12H2,1-2H3,(H,21,27)
• InChIKey: GHSHJXUAKJNOLN-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

The IUPAC name of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 18145293) is [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

What is the SMILES notation for [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

The canonical SMILES for [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccccc2CN2C(=O)CNC2=O)o1.

What is the InChIKey of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

The InChIKey is GHSHJXUAKJNOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-13-7-8-15(29-13)11-22(2)18(25)12-28-19(26)16-6-4-3-5-14(16)10-23-17(24)9-21-20(23)27/h3-8H,9-12H2,1-2H3,(H,21,27).

What are the key properties of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 399.40 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 18145293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).