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

C23H41IN4O3 — CID 110056629

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

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 110056629) has the molecular formula C23H41IN4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 110056629
• Molecular Formula: C23H41IN4O3
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: CC(C)OCCN1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)CC1.I
• InChI: InChI=1S/C23H40N4O3.HI/c1-19(2)28-17-14-27-12-9-20(10-13-27)26-23(24-11-8-21-7-5-16-29-21)25-18-22-6-3-4-15-30-22;/h5,7,16,19-20,22H,3-4,6,8-15,17-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: FASMOHCDBHRFTE-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	3.43
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]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide (CID 110056629) is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide is CC(C)OCCN1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)CC1.I.

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

The InChIKey is FASMOHCDBHRFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3.HI/c1-19(2)28-17-14-27-12-9-20(10-13-27)26-23(24-11-8-21-7-5-16-29-21)25-18-22-6-3-4-15-30-22;/h5,7,16,19-20,22H,3-4,6,8-15,17-18H2,1-2H3,(H2,24,25,26);1H.

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

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 3.43, 10 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]-2-(oxan-2-ylmethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 110056629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).