3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C24H35IN4O3 — CID 109384353

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 109384353) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 109384353
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCCOc1ccccc1Oc1ncccc1C/N=C(\NCC)N(C)CC1CCOC1.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-4-14-30-21-10-6-7-11-22(21)31-23-20(9-8-13-26-23)16-27-24(25-5-2)28(3)17-19-12-15-29-18-19;/h6-11,13,19H,4-5,12,14-18H2,1-3H3,(H,25,27);1H
• InChIKey: SSFDBYKESSSBOX-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 68.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
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 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 109384353) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCOc1ccccc1Oc1ncccc1C/N=C(\NCC)N(C)CC1CCOC1.I.

What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is SSFDBYKESSSBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-4-14-30-21-10-6-7-11-22(21)31-23-20(9-8-13-26-23)16-27-24(25-5-2)28(3)17-19-12-15-29-18-19;/h6-11,13,19H,4-5,12,14-18H2,1-3H3,(H,25,27);1H.

What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109384353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).