2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C24H30IN5O2 — CID 111191111

About 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111191111) has the molecular formula C24H30IN5O2 and a molecular weight of 547.44 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111191111
• Molecular Formula: C24H30IN5O2
• Molecular Weight: 547.44 g/mol
• Exact Mass: 547.14
• IUPAC Name: 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCCc1ccccn1.I
• InChI: InChI=1S/C24H29N5O2.HI/c1-3-17-30-21-11-4-5-12-22(21)31-23-19(9-8-15-27-23)18-29-24(25-2)28-16-13-20-10-6-7-14-26-20;/h4-12,14-15H,3,13,16-18H2,1-2H3,(H2,25,28,29);1H
• InChIKey: IJETYDZHYBOMEA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 80.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
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 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111191111) is 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCCc1ccccn1.I.

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

The InChIKey is IJETYDZHYBOMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2.HI/c1-3-17-30-21-11-4-5-12-22(21)31-23-19(9-8-15-27-23)18-29-24(25-2)28-16-13-20-10-6-7-14-26-20;/h4-12,14-15H,3,13,16-18H2,1-2H3,(H2,25,28,29);1H.

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

2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 547.44 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111191111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).