1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C22H29IN6O2 — CID 111680121

About 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111680121) has the molecular formula C22H29IN6O2 and a molecular weight of 536.42 g/mol. Its IUPAC name is 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111680121
• Molecular Formula: C22H29IN6O2
• Molecular Weight: 536.42 g/mol
• Exact Mass: 536.14
• IUPAC Name: 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCC(C)Oc1cccc(OC)c1.I
• InChI: InChI=1S/C22H28N6O2.HI/c1-4-24-22(26-13-17(2)30-20-7-5-6-19(12-20)29-3)27-15-18-8-9-21(25-14-18)28-11-10-23-16-28;/h5-12,14,16-17H,4,13,15H2,1-3H3,(H2,24,26,27);1H
• InChIKey: SNIHQXAETGUBHO-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111680121) is 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCC(C)Oc1cccc(OC)c1.I.

What is the InChIKey of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The InChIKey is SNIHQXAETGUBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.HI/c1-4-24-22(26-13-17(2)30-20-7-5-6-19(12-20)29-3)27-15-18-8-9-21(25-14-18)28-11-10-23-16-28;/h5-12,14,16-17H,4,13,15H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 536.42 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111680121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).