2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

C25H45IN4O2 — CID 110056067

About 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 110056067) has the molecular formula C25H45IN4O2 and a molecular weight of 560.57 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 110056067
• Molecular Formula: C25H45IN4O2
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: CCCCC(CC)C/N=C(\NCCc1ccco1)NC1CCN(CC2CCOC2)CC1.I
• InChI: InChI=1S/C25H44N4O2.HI/c1-3-5-7-21(4-2)18-27-25(26-13-9-24-8-6-16-31-24)28-23-10-14-29(15-11-23)19-22-12-17-30-20-22;/h6,8,16,21-23H,3-5,7,9-15,17-20H2,1-2H3,(H2,26,27,28);1H
• InChIKey: POYURLZYCKMFQS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (CID 110056067) is 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is CCCCC(CC)C/N=C(\NCCc1ccco1)NC1CCN(CC2CCOC2)CC1.I.

What is the InChIKey of 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is POYURLZYCKMFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2.HI/c1-3-5-7-21(4-2)18-27-25(26-13-9-24-8-6-16-31-24)28-23-10-14-29(15-11-23)19-22-12-17-30-20-22;/h6,8,16,21-23H,3-5,7,9-15,17-20H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 560.57 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethylhexyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 110056067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).