1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C23H30IN5O2 — CID 109407446

About 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109407446) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109407446
• Molecular Formula: C23H30IN5O2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.14
• IUPAC Name: 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCOCc1ccccc1OC)NC(C)c1cccc(-n2cccn2)c1.I
• InChI: InChI=1S/C23H29N5O2.HI/c1-18(19-9-6-10-21(16-19)28-14-7-12-26-28)27-23(24-2)25-13-15-30-17-20-8-4-5-11-22(20)29-3;/h4-12,14,16,18H,13,15,17H2,1-3H3,(H2,24,25,27);1H
• InChIKey: XRLVEJRSWCDMAB-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 109407446) is 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCc1ccccc1OC)NC(C)c1cccc(-n2cccn2)c1.I.

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

The InChIKey is XRLVEJRSWCDMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-18(19-9-6-10-21(16-19)28-14-7-12-26-28)27-23(24-2)25-13-15-30-17-20-8-4-5-11-22(20)29-3;/h4-12,14,16,18H,13,15,17H2,1-3H3,(H2,24,25,27);1H.

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

1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109407446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).