1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

C21H34IN5O2 — CID 111686415

About 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686415) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111686415
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1c(C)nn(CCOC)c1C)NCC(C)Oc1ccccc1C.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-15-9-7-8-10-20(15)28-16(2)13-23-21(22-5)24-14-19-17(3)25-26(18(19)4)11-12-27-6;/h7-10,16H,11-14H2,1-6H3,(H2,22,23,24);1H
• InChIKey: LQAWVZMMROVYHP-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.21
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-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686415) is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(CCOC)c1C)NCC(C)Oc1ccccc1C.I.

What is the InChIKey of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?

The InChIKey is LQAWVZMMROVYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-15-9-7-8-10-20(15)28-16(2)13-23-21(22-5)24-14-19-17(3)25-26(18(19)4)11-12-27-6;/h7-10,16H,11-14H2,1-6H3,(H2,22,23,24);1H.

What are the key properties of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?

1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).