1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C24H32IN5O2 — CID 111298070

About 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111298070) has the molecular formula C24H32IN5O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111298070
• Molecular Formula: C24H32IN5O2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.16
• IUPAC Name: 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCOc1ccc(C(C)N/C(=N/C)NCc2ccc(-n3cccn3)cc2)cc1OCC.I
• InChI: InChI=1S/C24H31N5O2.HI/c1-5-30-22-13-10-20(16-23(22)31-6-2)18(3)28-24(25-4)26-17-19-8-11-21(12-9-19)29-15-7-14-27-29;/h7-16,18H,5-6,17H2,1-4H3,(H2,25,26,28);1H
• InChIKey: ATSSUDLJGNBHSE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111298070) is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCc2ccc(-n3cccn3)cc2)cc1OCC.I.

What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is ATSSUDLJGNBHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.HI/c1-5-30-22-13-10-20(16-23(22)31-6-2)18(3)28-24(25-4)26-17-19-8-11-21(12-9-19)29-15-7-14-27-29;/h7-16,18H,5-6,17H2,1-4H3,(H2,25,26,28);1H.

What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111298070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).