1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H37IN4O3 — CID 111409866

About 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409866) has the molecular formula C20H37IN4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111409866
• Molecular Formula: C20H37IN4O3
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN(CC)C(CN/C(=N/C)NCCCOCC1CCCO1)c1ccco1.I
• InChI: InChI=1S/C20H36N4O3.HI/c1-4-24(5-2)18(19-10-7-14-27-19)15-23-20(21-3)22-11-8-12-25-16-17-9-6-13-26-17;/h7,10,14,17-18H,4-6,8-9,11-13,15-16H2,1-3H3,(H2,21,22,23);1H
• InChIKey: BTIPKZKMLPWYMG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	3.03
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-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409866) is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NCCCOCC1CCCO1)c1ccco1.I.

What is the InChIKey of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is BTIPKZKMLPWYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3.HI/c1-4-24(5-2)18(19-10-7-14-27-19)15-23-20(21-3)22-11-8-12-25-16-17-9-6-13-26-17;/h7,10,14,17-18H,4-6,8-9,11-13,15-16H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).