1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H37IN4O2 — CID 111769046

About 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111769046) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111769046
• Molecular Formula: C25H37IN4O2
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.20
• IUPAC Name: 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC(O)c1cccc(OC)c1.I
• InChI: InChI=1S/C25H36N4O2.HI/c1-3-26-25(28-18-24(30)22-8-7-9-23(16-22)31-2)27-17-20-10-12-21(13-11-20)19-29-14-5-4-6-15-29;/h7-13,16,24,30H,3-6,14-15,17-19H2,1-2H3,(H2,26,27,28);1H
• InChIKey: HJTCPQGQXKLPRR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	4.09
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-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111769046) is 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC(O)c1cccc(OC)c1.I.

What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is HJTCPQGQXKLPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-3-26-25(28-18-24(30)22-8-7-9-23(16-22)31-2)27-17-20-10-12-21(13-11-20)19-29-14-5-4-6-15-29;/h7-13,16,24,30H,3-6,14-15,17-19H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111769046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).