1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

C20H32IN5O2 — CID 111683331

About 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111683331) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111683331
• Molecular Formula: C20H32IN5O2
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1ccccc1OC)NCCCc1cn[nH]c1C.I
• InChI: InChI=1S/C20H31N5O2.HI/c1-5-21-20(22-12-8-9-17-14-24-25-16(17)3)23-13-15(2)27-19-11-7-6-10-18(19)26-4;/h6-7,10-11,14-15H,5,8-9,12-13H2,1-4H3,(H,24,25)(H2,21,22,23);1H
• InChIKey: FNVTWRUAURHZBI-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111683331) is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCCc1cn[nH]c1C.I.

What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is FNVTWRUAURHZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-5-21-20(22-12-8-9-17-14-24-25-16(17)3)23-13-15(2)27-19-11-7-6-10-18(19)26-4;/h6-7,10-11,14-15H,5,8-9,12-13H2,1-4H3,(H,24,25)(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111683331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).