1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine

C20H30I2N4O — CID 157369796

About 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine

1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine (PubChem CID 157369796) has the molecular formula C20H30I2N4O and a molecular weight of 596.30 g/mol. Its IUPAC name is 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine.

Molecular Properties

• Compound Name: 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine
• PubChem CID: 157369796
• Molecular Formula: C20H30I2N4O
• Molecular Weight: 596.30 g/mol
• Exact Mass: 596.05
• IUPAC Name: 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine
• SMILES: CC.Cc1[nH]c(-c2ccc3c(c2)CCO3)nc1CN1CCN(C)CC1.II
• InChI: InChI=1S/C18H24N4O.C2H6.I2/c1-13-16(12-22-8-6-21(2)7-9-22)20-18(19-13)15-3-4-17-14(11-15)5-10-23-17;2*1-2/h3-4,11H,5-10,12H2,1-2H3,(H,19,20);1-2H3
• InChIKey: BJPWAAVGVMYFLY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 44.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.30
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine?

The IUPAC name of 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine (CID 157369796) is 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine.

What is the SMILES notation for 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine?

The canonical SMILES for 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine is CC.Cc1[nH]c(-c2ccc3c(c2)CCO3)nc1CN1CCN(C)CC1.II.

What is the InChIKey of 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine?

The InChIKey is BJPWAAVGVMYFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.C2H6.I2/c1-13-16(12-22-8-6-21(2)7-9-22)20-18(19-13)15-3-4-17-14(11-15)5-10-23-17;2*1-2/h3-4,11H,5-10,12H2,1-2H3,(H,19,20);1-2H3;.

What are the key properties of 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine?

1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine has a molecular weight of 596.30 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine is sourced from PubChem (CID 157369796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).