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

C22H34IN7 — CID 111135008

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

1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111135008) has the molecular formula C22H34IN7 and a molecular weight of 523.47 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111135008
• Molecular Formula: C22H34IN7
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1ccccc1.I
• InChI: InChI=1S/C22H33N7.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;/h3-6,8-9,11-12H,2,7,10,13-19H2,1H3,(H2,23,24,25);1H
• InChIKey: DEVICNPKIJNKJD-UHFFFAOYSA-N
• XLogP: 2.40
• 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	523.47
LogP ≤ 5	2.40
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'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111135008) is 1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1ccccc1.I.

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

The InChIKey is DEVICNPKIJNKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7.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;/h3-6,8-9,11-12H,2,7,10,13-19H2,1H3,(H2,23,24,25);1H.

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

1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 523.47 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111135008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).