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

C21H41IN4O3 — CID 111693769

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

1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111693769) has the molecular formula C21H41IN4O3 and a molecular weight of 524.49 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111693769
• Molecular Formula: C21H41IN4O3
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.22
• IUPAC Name: 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCCCOCCOCCN/C(=N/CC(c1ccco1)N(CC)CC)NCC.I
• InChI: InChI=1S/C21H40N4O3.HI/c1-5-9-13-26-16-17-27-15-12-23-21(22-6-2)24-18-19(25(7-3)8-4)20-11-10-14-28-20;/h10-11,14,19H,5-9,12-13,15-18H2,1-4H3,(H2,22,23,24);1H
• InChIKey: CIVDZSCOJOKNJH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	3.67
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-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111693769) is 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide is CCCCOCCOCCN/C(=N/CC(c1ccco1)N(CC)CC)NCC.I.

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

The InChIKey is CIVDZSCOJOKNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3.HI/c1-5-9-13-26-16-17-27-15-12-23-21(22-6-2)24-18-19(25(7-3)8-4)20-11-10-14-28-20;/h10-11,14,19H,5-9,12-13,15-18H2,1-4H3,(H2,22,23,24);1H.

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

1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 524.49 g/mol, XLogP of 3.67, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111693769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).