1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C23H30IN5O — CID 111588686

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111588686) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111588686
• Molecular Formula: C23H30IN5O
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.15
• IUPAC Name: 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(C)c(OC)c1)NCCc1cnn(-c2ccccc2)c1.I
• InChI: InChI=1S/C23H29N5O.HI/c1-18-9-10-19(15-22(18)29-3)11-13-25-23(24-2)26-14-12-20-16-27-28(17-20)21-7-5-4-6-8-21;/h4-10,15-17H,11-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: VJCREIQKHCFQNQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
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-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111588686) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(C)c(OC)c1)NCCc1cnn(-c2ccccc2)c1.I.

What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The InChIKey is VJCREIQKHCFQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-18-9-10-19(15-22(18)29-3)11-13-25-23(24-2)26-14-12-20-16-27-28(17-20)21-7-5-4-6-8-21;/h4-10,15-17H,11-14H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111588686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).