[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate

C17H28N4O7 — CID 59141637

About [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate

[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate (PubChem CID 59141637) has the molecular formula C17H28N4O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate
• PubChem CID: 59141637
• Molecular Formula: C17H28N4O7
• Molecular Weight: 400.43 g/mol
• Exact Mass: 400.20
• IUPAC Name: [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate
• SMILES: CCN1C(=O)N(COC/C=C/COC)C2C1N(COC(C)=O)C(=O)N2COC
• InChI: InChI=1S/C17H28N4O7/c1-5-18-14-15(20(16(18)23)11-27-9-7-6-8-25-3)19(10-26-4)17(24)21(14)12-28-13(2)22/h6-7,14-15H,5,8-12H2,1-4H3/b7-6+
• InChIKey: JEHCSWZNQAJSIZ-VOTSOKGWSA-N
• XLogP: 0.43
• TPSA: 101.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.43
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate?

The IUPAC name of [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate (CID 59141637) is [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate.

What is the SMILES notation for [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate?

The canonical SMILES for [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate is CCN1C(=O)N(COC/C=C/COC)C2C1N(COC(C)=O)C(=O)N2COC.

What is the InChIKey of [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate?

The InChIKey is JEHCSWZNQAJSIZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H28N4O7/c1-5-18-14-15(20(16(18)23)11-27-9-7-6-8-25-3)19(10-26-4)17(24)21(14)12-28-13(2)22/h6-7,14-15H,5,8-12H2,1-4H3/b7-6+.

What are the key properties of [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate?

[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate has a molecular weight of 400.43 g/mol, XLogP of 0.43, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate is sourced from PubChem (CID 59141637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).