1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C22H37IN4O2 — CID 111838170

About 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111838170) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111838170
• Molecular Formula: C22H37IN4O2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCC1CCCC1O.I
• InChI: InChI=1S/C22H36N4O2.HI/c1-3-23-22(24-15-17-9-8-11-20(17)27)25-16-19(26-13-6-7-14-26)18-10-4-5-12-21(18)28-2;/h4-5,10,12,17,19-20,27H,3,6-9,11,13-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: ZGXQCGQIBJRKEI-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 69.12 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	516.47
LogP ≤ 5	3.17
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-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111838170) is 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCC1CCCC1O.I.

What is the InChIKey of 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is ZGXQCGQIBJRKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-3-23-22(24-15-17-9-8-11-20(17)27)25-16-19(26-13-6-7-14-26)18-10-4-5-12-21(18)28-2;/h4-5,10,12,17,19-20,27H,3,6-9,11,13-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111838170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).