1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C22H28IN3O3S — CID 110051301

About 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110051301) has the molecular formula C22H28IN3O3S and a molecular weight of 541.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110051301
• Molecular Formula: C22H28IN3O3S
• Molecular Weight: 541.46 g/mol
• Exact Mass: 541.09
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: COc1ccc(COCCN/C(=N/Cc2cccs2)NCCc2ccco2)cc1.I
• InChI: InChI=1S/C22H27N3O3S.HI/c1-26-19-8-6-18(7-9-19)17-27-14-12-24-22(25-16-21-5-3-15-29-21)23-11-10-20-4-2-13-28-20;/h2-9,13,15H,10-12,14,16-17H2,1H3,(H2,23,24,25);1H
• InChIKey: YPIAVXYGXHBUPV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 110051301) is 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is COc1ccc(COCCN/C(=N/Cc2cccs2)NCCc2ccco2)cc1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is YPIAVXYGXHBUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.HI/c1-26-19-8-6-18(7-9-19)17-27-14-12-24-22(25-16-21-5-3-15-29-21)23-11-10-20-4-2-13-28-20;/h2-9,13,15H,10-12,14,16-17H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 541.46 g/mol, XLogP of 4.46, 11 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]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110051301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).