1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide

C22H37IN4O2 — CID 111990570

About 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide

1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111990570) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111990570
• Molecular Formula: C22H37IN4O2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCN(C2CCCC2)CC1.I
• InChI: InChI=1S/C22H36N4O2.HI/c1-3-23-22(24-16-21(27)17-7-6-10-20(15-17)28-2)25-18-11-13-26(14-12-18)19-8-4-5-9-19;/h6-7,10,15,18-19,21,27H,3-5,8-9,11-14,16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: XOBZLAMRMJKERZ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	3.31
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-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111990570) is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCN(C2CCCC2)CC1.I.

What is the InChIKey of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is XOBZLAMRMJKERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-3-23-22(24-16-21(27)17-7-6-10-20(15-17)28-2)25-18-11-13-26(14-12-18)19-8-4-5-9-19;/h6-7,10,15,18-19,21,27H,3-5,8-9,11-14,16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?

1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111990570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).