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

C21H39IN8O — CID 111022096

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

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111022096) has the molecular formula C21H39IN8O and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111022096
• Molecular Formula: C21H39IN8O
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.23
• IUPAC Name: 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCOCC1)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C21H38N8O.HI/c1-3-22-20(26-18-19(2)28-14-16-30-17-15-28)23-8-5-9-27-10-12-29(13-11-27)21-24-6-4-7-25-21;/h4,6-7,19H,3,5,8-18H2,1-2H3,(H2,22,23,26);1H
• InChIKey: AOYLVVGLYCKHEX-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 81.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111022096) is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCCCN1CCN(c2ncccn2)CC1.I.

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

The InChIKey is AOYLVVGLYCKHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O.HI/c1-3-22-20(26-18-19(2)28-14-16-30-17-15-28)23-8-5-9-27-10-12-29(13-11-27)21-24-6-4-7-25-21;/h4,6-7,19H,3,5,8-18H2,1-2H3,(H2,22,23,26);1H.

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

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 546.50 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111022096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).