1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

C22H33IN4O2 — CID 109410120

About 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 109410120) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
• PubChem CID: 109410120
• Molecular Formula: C22H33IN4O2
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(CO)c1ccccc1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C22H32N4O2.HI/c1-23-22(24-15-19(17-27)18-9-4-2-5-10-18)25-16-20(21-11-8-14-28-21)26-12-6-3-7-13-26;/h2,4-5,8-11,14,19-20,27H,3,6-7,12-13,15-17H2,1H3,(H2,23,24,25);1H
• InChIKey: DINLFQVIZCEHGH-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (CID 109410120) is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(CO)c1ccccc1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?

The InChIKey is DINLFQVIZCEHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-23-22(24-15-19(17-27)18-9-4-2-5-10-18)25-16-20(21-11-8-14-28-21)26-12-6-3-7-13-26;/h2,4-5,8-11,14,19-20,27H,3,6-7,12-13,15-17H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109410120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).