1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

C21H34IN5O2 — CID 111241840

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111241840) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111241840
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1cc(C)cn1)N(C)CCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-6-22-21(23-11-7-12-26-16-17(2)15-24-26)25(3)13-10-18-8-9-19(27-4)20(14-18)28-5;/h8-9,14-16H,6-7,10-13H2,1-5H3,(H,22,23);1H
• InChIKey: GFZOIHOCKHLALR-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
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-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (CID 111241840) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCn1cc(C)cn1)N(C)CCc1ccc(OC)c(OC)c1.I.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is GFZOIHOCKHLALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-6-22-21(23-11-7-12-26-16-17(2)15-24-26)25(3)13-10-18-8-9-19(27-4)20(14-18)28-5;/h8-9,14-16H,6-7,10-13H2,1-5H3,(H,22,23);1H.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111241840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).