2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C23H42IN7O — CID 111396851

About 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111396851) has the molecular formula C23H42IN7O and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111396851
• Molecular Formula: C23H42IN7O
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOC1CCCCC1)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C23H41N7O.HI/c1-2-24-22(26-14-8-20-31-21-9-4-3-5-10-21)25-13-7-15-29-16-18-30(19-17-29)23-27-11-6-12-28-23;/h6,11-12,21H,2-5,7-10,13-20H2,1H3,(H2,24,25,26);1H
• InChIKey: VZSWLGCVUCYXLF-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111396851) is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)NCCCN1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is VZSWLGCVUCYXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7O.HI/c1-2-24-22(26-14-8-20-31-21-9-4-3-5-10-21)25-13-7-15-29-16-18-30(19-17-29)23-27-11-6-12-28-23;/h6,11-12,21H,2-5,7-10,13-20H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111396851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).