1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

C26H34IN5O — CID 109458943

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109458943) has the molecular formula C26H34IN5O and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109458943
• Molecular Formula: C26H34IN5O
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(-c2ccccc2)on1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C26H33N5O.HI/c1-3-27-26(28-18-24-17-25(32-30-24)22-12-8-5-9-13-22)29-23-14-15-31(20(2)16-23)19-21-10-6-4-7-11-21;/h4-13,17,20,23H,3,14-16,18-19H2,1-2H3,(H2,27,28,29);1H
• InChIKey: DOEMGHGQMFZEGZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 109458943) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(-c2ccccc2)on1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is DOEMGHGQMFZEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O.HI/c1-3-27-26(28-18-24-17-25(32-30-24)22-12-8-5-9-13-22)29-23-14-15-31(20(2)16-23)19-21-10-6-4-7-11-21;/h4-13,17,20,23H,3,14-16,18-19H2,1-2H3,(H2,27,28,29);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 559.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109458943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).