2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C22H29IN6O — CID 111951858

About 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951858) has the molecular formula C22H29IN6O and a molecular weight of 520.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111951858
• Molecular Formula: C22H29IN6O
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccnc1OCc1ccccc1)NCc1c(C)nn(C)c1C.I
• InChI: InChI=1S/C22H28N6O.HI/c1-16-20(17(2)28(4)27-16)14-26-22(23-3)25-13-19-11-8-12-24-21(19)29-15-18-9-6-5-7-10-18;/h5-12H,13-15H2,1-4H3,(H2,23,25,26);1H
• InChIKey: JRHYRHCXIUUFOO-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	3.49
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 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951858) is 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccnc1OCc1ccccc1)NCc1c(C)nn(C)c1C.I.

What is the InChIKey of 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is JRHYRHCXIUUFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.HI/c1-16-20(17(2)28(4)27-16)14-26-22(23-3)25-13-19-11-8-12-24-21(19)29-15-18-9-6-5-7-10-18;/h5-12H,13-15H2,1-4H3,(H2,23,25,26);1H.

What are the key properties of 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).