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

C23H41IN8O — CID 111320061

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

1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111320061) has the molecular formula C23H41IN8O and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111320061
• Molecular Formula: C23H41IN8O
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.24
• IUPAC Name: 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCCCC1)NCCC(=O)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C23H40N8O.HI/c1-4-24-21(28-19-23(2,3)31-13-6-5-7-14-31)25-12-9-20(32)29-15-17-30(18-16-29)22-26-10-8-11-27-22;/h8,10-11H,4-7,9,12-19H2,1-3H3,(H2,24,25,28);1H
• InChIKey: BFRMNMATMHVHSJ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 88.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111320061) is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCCCC1)NCCC(=O)N1CCN(c2ncccn2)CC1.I.

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

The InChIKey is BFRMNMATMHVHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N8O.HI/c1-4-24-21(28-19-23(2,3)31-13-6-5-7-14-31)25-12-9-20(32)29-15-17-30(18-16-29)22-26-10-8-11-27-22;/h8,10-11H,4-7,9,12-19H2,1-3H3,(H2,24,25,28);1H.

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

1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 572.54 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111320061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).