1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C22H28IN3O3S — CID 111378279

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111378279) has the molecular formula C22H28IN3O3S and a molecular weight of 541.46 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111378279
• Molecular Formula: C22H28IN3O3S
• Molecular Weight: 541.46 g/mol
• Exact Mass: 541.09
• IUPAC Name: 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: COc1ccc(OC)c(C(C)N/C(=N/Cc2cccs2)NCCc2ccco2)c1.I
• InChI: InChI=1S/C22H27N3O3S.HI/c1-16(20-14-18(26-2)8-9-21(20)27-3)25-22(24-15-19-7-5-13-29-19)23-11-10-17-6-4-12-28-17;/h4-9,12-14,16H,10-11,15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: QLJSGNPXHGHRLQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	5.02
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111378279) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is COc1ccc(OC)c(C(C)N/C(=N/Cc2cccs2)NCCc2ccco2)c1.I.

What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is QLJSGNPXHGHRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.HI/c1-16(20-14-18(26-2)8-9-21(20)27-3)25-22(24-15-19-7-5-13-29-19)23-11-10-17-6-4-12-28-17;/h4-9,12-14,16H,10-11,15H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 541.46 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111378279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).