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

C23H31ClFIN4O — CID 111989824

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

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111989824) has the molecular formula C23H31ClFIN4O and a molecular weight of 560.88 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
• PubChem CID: 111989824
• Molecular Formula: C23H31ClFIN4O
• Molecular Weight: 560.88 g/mol
• Exact Mass: 560.12
• IUPAC Name: 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccccc1F)NC1CCN(Cc2ccc(Cl)cc2)CC1.I
• InChI: InChI=1S/C23H30ClFN4O.HI/c1-2-26-23(27-15-22(30)20-5-3-4-6-21(20)25)28-19-11-13-29(14-12-19)16-17-7-9-18(24)10-8-17;/h3-10,19,22,30H,2,11-16H2,1H3,(H2,26,27,28);1H
• InChIKey: LBPZZCLWIJKGQP-UHFFFAOYSA-N
• XLogP: 4.35
• 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	560.88
LogP ≤ 5	4.35
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 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111989824) is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1F)NC1CCN(Cc2ccc(Cl)cc2)CC1.I.

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

The InChIKey is LBPZZCLWIJKGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN4O.HI/c1-2-26-23(27-15-22(30)20-5-3-4-6-21(20)25)28-19-11-13-29(14-12-19)16-17-7-9-18(24)10-8-17;/h3-10,19,22,30H,2,11-16H2,1H3,(H2,26,27,28);1H.

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

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 560.88 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111989824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).