2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C19H30IN7O — CID 111706254

About 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111706254) has the molecular formula C19H30IN7O and a molecular weight of 499.40 g/mol. Its IUPAC name is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111706254
• Molecular Formula: C19H30IN7O
• Molecular Weight: 499.40 g/mol
• Exact Mass: 499.16
• IUPAC Name: 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NCc1ncnn1C.I
• InChI: InChI=1S/C19H29N7O.HI/c1-3-20-19(23-13-17-24-14-25-26(17)2)22-12-15-9-10-18(21-11-15)27-16-7-5-4-6-8-16;/h9-11,14,16H,3-8,12-13H2,1-2H3,(H2,20,22,23);1H
• InChIKey: GEVCUTIWKWMYOS-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	2.79
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 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111706254) is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NCc1ncnn1C.I.

What is the InChIKey of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is GEVCUTIWKWMYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O.HI/c1-3-20-19(23-13-17-24-14-25-26(17)2)22-12-15-9-10-18(21-11-15)27-16-7-5-4-6-8-16;/h9-11,14,16H,3-8,12-13H2,1-2H3,(H2,20,22,23);1H.

What are the key properties of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111706254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).