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

C22H38IN3O3 — CID 110060761

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

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide (PubChem CID 110060761) has the molecular formula C22H38IN3O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide
• PubChem CID: 110060761
• Molecular Formula: C22H38IN3O3
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide
• SMILES: CC(C)OC1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)CC1.I
• InChI: InChI=1S/C22H37N3O3.HI/c1-17(2)28-20-10-8-18(9-11-20)25-22(23-13-12-19-7-5-15-26-19)24-16-21-6-3-4-14-27-21;/h5,7,15,17-18,20-21H,3-4,6,8-14,16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: GNGVCLYWPMCSPY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	4.28
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-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide (CID 110060761) is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide is CC(C)OC1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)CC1.I.

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

The InChIKey is GNGVCLYWPMCSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.HI/c1-17(2)28-20-10-8-18(9-11-20)25-22(23-13-12-19-7-5-15-26-19)24-16-21-6-3-4-14-27-21;/h5,7,15,17-18,20-21H,3-4,6,8-14,16H2,1-2H3,(H2,23,24,25);1H.

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

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 110060761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).