1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C22H33IN4O4 — CID 111679089

About 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111679089) has the molecular formula C22H33IN4O4 and a molecular weight of 544.43 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111679089
• Molecular Formula: C22H33IN4O4
• Molecular Weight: 544.43 g/mol
• Exact Mass: 544.15
• IUPAC Name: 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OCCOC)NCC(C)Oc1cccc(OC)c1.I
• InChI: InChI=1S/C22H32N4O4.HI/c1-5-23-22(25-15-17(2)30-20-10-6-9-19(14-20)28-4)26-16-18-8-7-11-24-21(18)29-13-12-27-3;/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H2,23,25,26);1H
• InChIKey: KYNNGILQYNRBER-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 86.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111679089) is 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCCOC)NCC(C)Oc1cccc(OC)c1.I.

What is the InChIKey of 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The InChIKey is KYNNGILQYNRBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4.HI/c1-5-23-22(25-15-17(2)30-20-10-6-9-19(14-20)28-4)26-16-18-8-7-11-24-21(18)29-13-12-27-3;/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H2,23,25,26);1H.

What are the key properties of 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 544.43 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111679089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).