1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

C22H36IN5O2 — CID 111297654

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111297654) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111297654
• Molecular Formula: C22H36IN5O2
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.19
• IUPAC Name: 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1cn[nH]c1C)NC(C)c1ccc(OCC)c(OCC)c1.I
• InChI: InChI=1S/C22H35N5O2.HI/c1-6-23-22(24-13-9-10-19-15-25-27-17(19)5)26-16(4)18-11-12-20(28-7-2)21(14-18)29-8-3;/h11-12,14-16H,6-10,13H2,1-5H3,(H,25,27)(H2,23,24,26);1H
• InChIKey: WUGPGLLLHXEJNG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111297654) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1cn[nH]c1C)NC(C)c1ccc(OCC)c(OCC)c1.I.

What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is WUGPGLLLHXEJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-6-23-22(24-13-9-10-19-15-25-27-17(19)5)26-16(4)18-11-12-20(28-7-2)21(14-18)29-8-3;/h11-12,14-16H,6-10,13H2,1-5H3,(H,25,27)(H2,23,24,26);1H.

What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111297654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).