N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C22H27IN6O — CID 109427358

About N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109427358) has the molecular formula C22H27IN6O and a molecular weight of 518.40 g/mol. Its IUPAC name is N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109427358
• Molecular Formula: C22H27IN6O
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.13
• IUPAC Name: N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(-c2ncn[nH]2)c1)N1CCC(Oc2ccccc2)CC1.I
• InChI: InChI=1S/C22H26N6O.HI/c1-23-22(24-15-17-6-5-7-18(14-17)21-25-16-26-27-21)28-12-10-20(11-13-28)29-19-8-3-2-4-9-19;/h2-9,14,16,20H,10-13,15H2,1H3,(H,23,24)(H,25,26,27);1H
• InChIKey: AUERZTJPFBRBMF-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	3.71
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 N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 109427358) is N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc(-c2ncn[nH]2)c1)N1CCC(Oc2ccccc2)CC1.I.

What is the InChIKey of N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?

The InChIKey is AUERZTJPFBRBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O.HI/c1-23-22(24-15-17-6-5-7-18(14-17)21-25-16-26-27-21)28-12-10-20(11-13-28)29-19-8-3-2-4-9-19;/h2-9,14,16,20H,10-13,15H2,1H3,(H,23,24)(H,25,26,27);1H.

What are the key properties of N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?

N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).