1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide

C23H38IN5O2 — CID 111694045

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111694045) has the molecular formula C23H38IN5O2 and a molecular weight of 543.49 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111694045
• Molecular Formula: C23H38IN5O2
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.21
• IUPAC Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCCCOCCOCC/N=C(\NCC)NCCc1nccn1Cc1ccccc1.I
• InChI: InChI=1S/C23H37N5O2.HI/c1-3-5-16-29-18-19-30-17-14-27-23(24-4-2)26-12-11-22-25-13-15-28(22)20-21-9-7-6-8-10-21;/h6-10,13,15H,3-5,11-12,14,16-20H2,1-2H3,(H2,24,26,27);1H
• InChIKey: RRJCRBGKMLCVBU-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide (CID 111694045) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide is CCCCOCCOCC/N=C(\NCC)NCCc1nccn1Cc1ccccc1.I.

What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is RRJCRBGKMLCVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.HI/c1-3-5-16-29-18-19-30-17-14-27-23(24-4-2)26-12-11-22-25-13-15-28(22)20-21-9-7-6-8-10-21;/h6-10,13,15H,3-5,11-12,14,16-20H2,1-2H3,(H2,24,26,27);1H.

What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide?

1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 543.49 g/mol, XLogP of 3.48, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111694045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).