1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

C21H27IN6O2 — CID 111683649

About 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111683649) has the molecular formula C21H27IN6O2 and a molecular weight of 522.39 g/mol. Its IUPAC name is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111683649
• Molecular Formula: C21H27IN6O2
• Molecular Weight: 522.39 g/mol
• Exact Mass: 522.12
• IUPAC Name: 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(-n2ccnc2)c1)NCC(C)Oc1ccccc1OC.I
• InChI: InChI=1S/C21H26N6O2.HI/c1-16(29-19-7-5-4-6-18(19)28-3)13-25-21(22-2)26-14-17-8-9-24-20(12-17)27-11-10-23-15-27;/h4-12,15-16H,13-14H2,1-3H3,(H2,22,25,26);1H
• InChIKey: BKSBFXSLYICFDM-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	3.03
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-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111683649) is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccnc(-n2ccnc2)c1)NCC(C)Oc1ccccc1OC.I.

What is the InChIKey of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is BKSBFXSLYICFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2.HI/c1-16(29-19-7-5-4-6-18(19)28-3)13-25-21(22-2)26-14-17-8-9-24-20(12-17)27-11-10-23-15-27;/h4-12,15-16H,13-14H2,1-3H3,(H2,22,25,26);1H.

What are the key properties of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?

1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 522.39 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111683649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).