1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C21H38IN5O2 — CID 111712912

About 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111712912) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111712912
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCCC(CCO)CN/C(=N/Cc1ccc(N2CCOC(C)C2)nc1)NCC.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-4-6-18(9-11-27)13-24-21(22-5-2)25-15-19-7-8-20(23-14-19)26-10-12-28-17(3)16-26;/h7-8,14,17-18,27H,4-6,9-13,15-16H2,1-3H3,(H2,22,24,25);1H
• InChIKey: UGPUOUMPLSEOAQ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 82.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111712912) is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/Cc1ccc(N2CCOC(C)C2)nc1)NCC.I.

What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is UGPUOUMPLSEOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-4-6-18(9-11-27)13-24-21(22-5-2)25-15-19-7-8-20(23-14-19)26-10-12-28-17(3)16-26;/h7-8,14,17-18,27H,4-6,9-13,15-16H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111712912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).