2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C24H37IN4O2 — CID 111967612

About 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111967612) has the molecular formula C24H37IN4O2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111967612
• Molecular Formula: C24H37IN4O2
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)NCCc1ccco1.I
• InChI: InChI=1S/C24H36N4O2.HI/c1-2-25-24(27-15-11-22-10-6-18-29-22)26-14-7-19-30-23-12-16-28(17-13-23)20-21-8-4-3-5-9-21;/h3-6,8-10,18,23H,2,7,11-17,19-20H2,1H3,(H2,25,26,27);1H
• InChIKey: LSOPCTHGHYQSQA-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111967612) is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)NCCc1ccco1.I.

What is the InChIKey of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is LSOPCTHGHYQSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2.HI/c1-2-25-24(27-15-11-22-10-6-18-29-22)26-14-7-19-30-23-12-16-28(17-13-23)20-21-8-4-3-5-9-21;/h3-6,8-10,18,23H,2,7,11-17,19-20H2,1H3,(H2,25,26,27);1H.

What are the key properties of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111967612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).