1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

C24H36FIN6O — CID 111607112

About 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 111607112) has the molecular formula C24H36FIN6O and a molecular weight of 570.50 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
• PubChem CID: 111607112
• Molecular Formula: C24H36FIN6O
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.20
• IUPAC Name: 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)NCC(C)(C)OC.I
• InChI: InChI=1S/C24H35FN6O.HI/c1-5-26-23(29-18-24(2,3)32-4)28-17-19-10-11-27-22(16-19)31-14-12-30(13-15-31)21-8-6-20(25)7-9-21;/h6-11,16H,5,12-15,17-18H2,1-4H3,(H2,26,28,29);1H
• InChIKey: OBRHSVGZDBJGIA-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (CID 111607112) is 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)NCC(C)(C)OC.I.

What is the InChIKey of 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?

The InChIKey is OBRHSVGZDBJGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN6O.HI/c1-5-26-23(29-18-24(2,3)32-4)28-17-19-10-11-27-22(16-19)31-14-12-30(13-15-31)21-8-6-20(25)7-9-21;/h6-11,16H,5,12-15,17-18H2,1-4H3,(H2,26,28,29);1H.

What are the key properties of 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?

1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 570.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111607112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).