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

C22H36N4O3 — CID 110056032

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

1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine (PubChem CID 110056032) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
• PubChem CID: 110056032
• Molecular Formula: C22H36N4O3
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.28
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
• SMILES: c1coc(CCN/C(=N\CC2CCOC2)NC2CCN(CC3CCOC3)CC2)c1
• InChI: InChI=1S/C22H36N4O3/c1-2-21(29-11-1)3-8-23-22(24-14-18-6-12-27-16-18)25-20-4-9-26(10-5-20)15-19-7-13-28-17-19/h1-2,11,18-20H,3-10,12-17H2,(H2,23,24,25)
• InChIKey: DJGWXEPWJBCUHT-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	1.89
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine (CID 110056032) is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine is c1coc(CCN/C(=N\CC2CCOC2)NC2CCN(CC3CCOC3)CC2)c1.

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

The InChIKey is DJGWXEPWJBCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-2-21(29-11-1)3-8-23-22(24-14-18-6-12-27-16-18)25-20-4-9-26(10-5-20)15-19-7-13-28-17-19/h1-2,11,18-20H,3-10,12-17H2,(H2,23,24,25).

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

1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine has a molecular weight of 404.56 g/mol, XLogP of 1.89, 8 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-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 110056032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).