1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide

C20H32IN5O2 — CID 111546096

About 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide

1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide (PubChem CID 111546096) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide
• PubChem CID: 111546096
• Molecular Formula: C20H32IN5O2
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)N(C)Cc1ccccc1.I
• InChI: InChI=1S/C20H31N5O2.HI/c1-5-20(3)17(26)25(19(27)23-20)14-10-13-22-18(21-6-2)24(4)15-16-11-8-7-9-12-16;/h7-9,11-12H,5-6,10,13-15H2,1-4H3,(H,21,22)(H,23,27);1H
• InChIKey: QNPWSHDNHXPZSC-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide?

The IUPAC name of 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide (CID 111546096) is 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide.

What is the SMILES notation for 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide?

The canonical SMILES for 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)N(C)Cc1ccccc1.I.

What is the InChIKey of 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide?

The InChIKey is QNPWSHDNHXPZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-5-20(3)17(26)25(19(27)23-20)14-10-13-22-18(21-6-2)24(4)15-16-11-8-7-9-12-16;/h7-9,11-12H,5-6,10,13-15H2,1-4H3,(H,21,22)(H,23,27);1H.

What are the key properties of 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide?

1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111546096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).