1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C21H32IN5O2 — CID 111587186

About 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111587186) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111587186
• Molecular Formula: C21H32IN5O2
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.16
• IUPAC Name: 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OC2CCCCC2)nc1)NCc1cc(C(C)C)no1.I
• InChI: InChI=1S/C21H31N5O2.HI/c1-15(2)19-11-18(28-26-19)14-25-21(22-3)24-13-16-9-10-20(23-12-16)27-17-7-5-4-6-8-17;/h9-12,15,17H,4-8,13-14H2,1-3H3,(H2,22,24,25);1H
• InChIKey: UUXIQXAJNFXJPM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	4.39
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-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111587186) is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC2CCCCC2)nc1)NCc1cc(C(C)C)no1.I.

What is the InChIKey of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is UUXIQXAJNFXJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-15(2)19-11-18(28-26-19)14-25-21(22-3)24-13-16-9-10-20(23-12-16)27-17-7-5-4-6-8-17;/h9-12,15,17H,4-8,13-14H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111587186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).