N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C25H31IN4O2 — CID 109425979

About N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109425979) has the molecular formula C25H31IN4O2 and a molecular weight of 546.45 g/mol. Its IUPAC name is N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109425979
• Molecular Formula: C25H31IN4O2
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.15
• IUPAC Name: N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCc1coc(-c2ccc(C)cc2)n1)N1CCC(Oc2ccccc2)CC1.I
• InChI: InChI=1S/C25H30N4O2.HI/c1-19-8-10-20(11-9-19)24-28-21(18-30-24)12-15-27-25(26-2)29-16-13-23(14-17-29)31-22-6-4-3-5-7-22;/h3-11,18,23H,12-17H2,1-2H3,(H,26,27);1H
• InChIKey: DCKSFRWGTGAPFM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
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-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109425979) is N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1coc(-c2ccc(C)cc2)n1)N1CCC(Oc2ccccc2)CC1.I.

What is the InChIKey of N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

The InChIKey is DCKSFRWGTGAPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.HI/c1-19-8-10-20(11-9-19)24-28-21(18-30-24)12-15-27-25(26-2)29-16-13-23(14-17-29)31-22-6-4-3-5-7-22;/h3-11,18,23H,12-17H2,1-2H3,(H,26,27);1H.

What are the key properties of N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109425979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).