1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C23H34IN3O2S — CID 111703298

About 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703298) has the molecular formula C23H34IN3O2S and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111703298
• Molecular Formula: C23H34IN3O2S
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.14
• IUPAC Name: 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCC(C)c1ccsc1.I
• InChI: InChI=1S/C23H33N3O2S.HI/c1-4-24-22(25-15-18(2)19-9-14-29-16-19)26-17-23(10-12-28-13-11-23)20-5-7-21(27-3)8-6-20;/h5-9,14,16,18H,4,10-13,15,17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: OFDCFWDAIIWIAH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	4.78
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-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703298) is 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCC(C)c1ccsc1.I.

What is the InChIKey of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The InChIKey is OFDCFWDAIIWIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S.HI/c1-4-24-22(25-15-18(2)19-9-14-29-16-19)26-17-23(10-12-28-13-11-23)20-5-7-21(27-3)8-6-20;/h5-9,14,16,18H,4,10-13,15,17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).