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

C24H38IN7O — CID 111686569

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

1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111686569) has the molecular formula C24H38IN7O and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111686569
• Molecular Formula: C24H38IN7O
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.22
• IUPAC Name: 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1ccccc1C)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C24H37N7O.HI/c1-4-25-23(29-19-21(3)32-22-10-6-5-9-20(22)2)26-13-8-14-30-15-17-31(18-16-30)24-27-11-7-12-28-24;/h5-7,9-12,21H,4,8,13-19H2,1-3H3,(H2,25,26,29);1H
• InChIKey: CBYPCDBCLFDXSY-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	2.94
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 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111686569) is 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1C)NCCCN1CCN(c2ncccn2)CC1.I.

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

The InChIKey is CBYPCDBCLFDXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O.HI/c1-4-25-23(29-19-21(3)32-22-10-6-5-9-20(22)2)26-13-8-14-30-15-17-31(18-16-30)24-27-11-7-12-28-24;/h5-7,9-12,21H,4,8,13-19H2,1-3H3,(H2,25,26,29);1H.

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

1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 567.52 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).