2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide

C24H34ClIN4O — CID 111994176

About 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111994176) has the molecular formula C24H34ClIN4O and a molecular weight of 556.92 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 111994176
• Molecular Formula: C24H34ClIN4O
• Molecular Weight: 556.92 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccccc1Cl)NC1CCN(C(C)c2ccccc2)CC1.I
• InChI: InChI=1S/C24H33ClN4O.HI/c1-3-26-24(27-17-23(30)21-11-7-8-12-22(21)25)28-20-13-15-29(16-14-20)18(2)19-9-5-4-6-10-19;/h4-12,18,20,23,30H,3,13-17H2,1-2H3,(H2,26,27,28);1H
• InChIKey: QMIRXXMRYRJLAE-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.92
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide (CID 111994176) is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1Cl)NC1CCN(C(C)c2ccccc2)CC1.I.

What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is QMIRXXMRYRJLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O.HI/c1-3-26-24(27-17-23(30)21-11-7-8-12-22(21)25)28-20-13-15-29(16-14-20)18(2)19-9-5-4-6-10-19;/h4-12,18,20,23,30H,3,13-17H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide?

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 556.92 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).