2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C₂₀H₄₂IN₅ — CID 111947612

About 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide

2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111947612) has the molecular formula C₂₀H₄₂IN₅ and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111947612
• Molecular Formula: C₂₀H₄₂IN₅
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.25
• IUPAC Name: 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCC1CCCCC1)NCCN1CCN(CC)CC1.I
• InChI: InChI=1S/C20H41N5.HI/c1-3-21-20(22-12-8-11-19-9-6-5-7-10-19)23-13-14-25-17-15-24(4-2)16-18-25;/h19H,3-18H2,1-2H3,(H2,21,22,23);1H
• InChIKey: LHUSOEJIUXUMID-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111947612) is 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCC1CCCCC1)NCCN1CCN(CC)CC1.I.

What is the InChIKey of 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is LHUSOEJIUXUMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5.HI/c1-3-21-20(22-12-8-11-19-9-6-5-7-10-19)23-13-14-25-17-15-24(4-2)16-18-25;/h19H,3-18H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 479.50 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111947612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111947612 — identifiers, structure, computed properties (public domain)

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