1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C23H37IN4O2S — CID 110056621

About 1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 110056621) has the molecular formula C23H37IN4O2S and a molecular weight of 560.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 110056621
• Molecular Formula: C23H37IN4O2S
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.17
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CC(C)OCCN1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)CC1.I
• InChI: InChI=1S/C23H36N4O2S.HI/c1-19(2)28-17-15-27-13-9-20(10-14-27)26-23(24-11-7-21-5-3-16-29-21)25-12-8-22-6-4-18-30-22;/h3-6,16,18-20H,7-15,17H2,1-2H3,(H2,24,25,26);1H
• InChIKey: ZWSGCXHPVWUZIQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 62.03 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	560.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 110056621) is 1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CC(C)OCCN1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)CC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is ZWSGCXHPVWUZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S.HI/c1-19(2)28-17-15-27-13-9-20(10-14-27)26-23(24-11-7-21-5-3-16-29-21)25-12-8-22-6-4-18-30-22;/h3-6,16,18-20H,7-15,17H2,1-2H3,(H2,24,25,26);1H.

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

1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 560.55 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110056621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).