1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

C24H32IN5O3 — CID 109460561

About 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (PubChem CID 109460561) has the molecular formula C24H32IN5O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• PubChem CID: 109460561
• Molecular Formula: C24H32IN5O3
• Molecular Weight: 565.46 g/mol
• Exact Mass: 565.15
• IUPAC Name: 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C24H31N5O3.HI/c1-4-25-24(27-19-7-5-8-23(17-19)32-16-6-15-30-2)26-18-20-13-14-29(28-20)21-9-11-22(31-3)12-10-21;/h5,7-14,17H,4,6,15-16,18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: WAVVKRZCAIBSQN-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 81.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (CID 109460561) is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The InChIKey is WAVVKRZCAIBSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.HI/c1-4-25-24(27-19-7-5-8-23(17-19)32-16-6-15-30-2)26-18-20-13-14-29(28-20)21-9-11-22(31-3)12-10-21;/h5,7-14,17H,4,6,15-16,18H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide has a molecular weight of 565.46 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109460561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).