1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C23H41IN4O3 — CID 111642609

About 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642609) has the molecular formula C23H41IN4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111642609
• Molecular Formula: C23H41IN4O3
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C23H40N4O3.HI/c1-2-24-23(25-11-7-14-29-19-20-9-16-28-17-10-20)26-18-21(22-8-6-15-30-22)27-12-4-3-5-13-27;/h6,8,15,20-21H,2-5,7,9-14,16-19H2,1H3,(H2,24,25,26);1H
• InChIKey: SAQJWAKMHVHBQJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	3.81
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-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642609) is 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCOCC1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is SAQJWAKMHVHBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3.HI/c1-2-24-23(25-11-7-14-29-19-20-9-16-28-17-10-20)26-18-21(22-8-6-15-30-22)27-12-4-3-5-13-27;/h6,8,15,20-21H,2-5,7,9-14,16-19H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).