1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C21H26IN3O2S — CID 110051567

About 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110051567) has the molecular formula C21H26IN3O2S and a molecular weight of 511.43 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110051567
• Molecular Formula: C21H26IN3O2S
• Molecular Weight: 511.43 g/mol
• Exact Mass: 511.08
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: Cc1cccc(C(O)CN/C(=N/Cc2cccs2)NCCc2ccco2)c1.I
• InChI: InChI=1S/C21H25N3O2S.HI/c1-16-5-2-6-17(13-16)20(25)15-24-21(23-14-19-8-4-12-27-19)22-10-9-18-7-3-11-26-18;/h2-8,11-13,20,25H,9-10,14-15H2,1H3,(H2,22,23,24);1H
• InChIKey: HLDYKQVQBYWSNR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 69.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	4.28
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]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 110051567) is 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is Cc1cccc(C(O)CN/C(=N/Cc2cccs2)NCCc2ccco2)c1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is HLDYKQVQBYWSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.HI/c1-16-5-2-6-17(13-16)20(25)15-24-21(23-14-19-8-4-12-27-19)22-10-9-18-7-3-11-26-18;/h2-8,11-13,20,25H,9-10,14-15H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 511.43 g/mol, XLogP of 4.28, 8 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]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110051567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).