1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide

C23H35IN4O4 — CID 111304516

About 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111304516) has the molecular formula C23H35IN4O4 and a molecular weight of 558.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111304516
• Molecular Formula: C23H35IN4O4
• Molecular Weight: 558.46 g/mol
• Exact Mass: 558.17
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C23H34N4O4.HI/c1-4-24-23(25-15-17-13-20(29-2)22(28)21(14-17)30-3)26-16-18(19-9-8-12-31-19)27-10-6-5-7-11-27;/h8-9,12-14,18,28H,4-7,10-11,15-16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: ILXAZOMCALOLPH-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 91.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111304516) is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is ILXAZOMCALOLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4.HI/c1-4-24-23(25-15-17-13-20(29-2)22(28)21(14-17)30-3)26-16-18(19-9-8-12-31-19)27-10-6-5-7-11-27;/h8-9,12-14,18,28H,4-7,10-11,15-16H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 558.46 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111304516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).