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

C22H38IN7 — CID 111209751

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111209751) has the molecular formula C22H38IN7 and a molecular weight of 527.50 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111209751
• Molecular Formula: C22H38IN7
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.22
• IUPAC Name: 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCC1=CCCCC1.I
• InChI: InChI=1S/C22H37N7.HI/c1-2-23-21(25-14-10-20-8-4-3-5-9-20)24-13-7-15-28-16-18-29(19-17-28)22-26-11-6-12-27-22;/h6,8,11-12H,2-5,7,9-10,13-19H2,1H3,(H2,23,24,25);1H
• InChIKey: QGIPWHLLHIANCO-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111209751) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCC1=CCCCC1.I.

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

The InChIKey is QGIPWHLLHIANCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7.HI/c1-2-23-21(25-14-10-20-8-4-3-5-9-20)24-13-7-15-28-16-18-29(19-17-28)22-26-11-6-12-27-22;/h6,8,11-12H,2-5,7,9-10,13-19H2,1H3,(H2,23,24,25);1H.

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111209751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).