1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

C22H38IN3O3 — CID 110057527

About 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110057527) 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-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110057527
• Molecular Formula: C22H38IN3O3
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: I.OCCC1(C/N=C(\NCCc2ccco2)NCC2CCCCO2)CCCCC1
• InChI: InChI=1S/C22H37N3O3.HI/c26-14-12-22(10-3-1-4-11-22)18-25-21(23-13-9-19-8-6-16-27-19)24-17-20-7-2-5-15-28-20;/h6,8,16,20,26H,1-5,7,9-15,17-18H2,(H2,23,24,25);1H
• InChIKey: LNMWVEQPUVUOCY-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
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-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110057527) is 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is I.OCCC1(C/N=C(\NCCc2ccco2)NCC2CCCCO2)CCCCC1.

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

The InChIKey is LNMWVEQPUVUOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.HI/c26-14-12-22(10-3-1-4-11-22)18-25-21(23-13-9-19-8-6-16-27-19)24-17-20-7-2-5-15-28-20;/h6,8,16,20,26H,1-5,7,9-15,17-18H2,(H2,23,24,25);1H.

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

1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110057527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).