1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C24H30IN5O2 — CID 110970638

About 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110970638) has the molecular formula C24H30IN5O2 and a molecular weight of 547.44 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110970638
• Molecular Formula: C24H30IN5O2
• Molecular Weight: 547.44 g/mol
• Exact Mass: 547.14
• IUPAC Name: 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCCOc1ccc(Oc2ncccc2C/N=C(\NCC)NCc2ccccn2)cc1.I
• InChI: InChI=1S/C24H29N5O2.HI/c1-3-16-30-21-10-12-22(13-11-21)31-23-19(8-7-15-27-23)17-28-24(25-4-2)29-18-20-9-5-6-14-26-20;/h5-15H,3-4,16-18H2,1-2H3,(H2,25,28,29);1H
• InChIKey: ZLWZHLWSGSJAFZ-UHFFFAOYSA-N
• XLogP: 4.93
• 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	4.93
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 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110970638) is 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCCOc1ccc(Oc2ncccc2C/N=C(\NCC)NCc2ccccn2)cc1.I.

What is the InChIKey of 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is ZLWZHLWSGSJAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2.HI/c1-3-16-30-21-10-12-22(13-11-21)31-23-19(8-7-15-27-23)17-28-24(25-4-2)29-18-20-9-5-6-14-26-20;/h5-15H,3-4,16-18H2,1-2H3,(H2,25,28,29);1H.

What are the key properties of 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 547.44 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110970638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).