1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide

C22H39IN4O2 — CID 110055313

About 1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide

1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110055313) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110055313
• Molecular Formula: C22H39IN4O2
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCCCN1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)CC1.I
• InChI: InChI=1S/C22H38N4O2.HI/c1-2-3-13-26-14-10-19(11-15-26)25-22(23-12-9-20-8-6-17-27-20)24-18-21-7-4-5-16-28-21;/h6,8,17,19,21H,2-5,7,9-16,18H2,1H3,(H2,23,24,25);1H
• InChIKey: LQZJJXURQVHYTO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.81
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 1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110055313) is 1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide is CCCCN1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)CC1.I.

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

The InChIKey is LQZJJXURQVHYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-2-3-13-26-14-10-19(11-15-26)25-22(23-12-9-20-8-6-17-27-20)24-18-21-7-4-5-16-28-21;/h6,8,17,19,21H,2-5,7,9-16,18H2,1H3,(H2,23,24,25);1H.

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

1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110055313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).