N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C22H35IN6O — CID 109428156

About N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109428156) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109428156
• Molecular Formula: C22H35IN6O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.19
• IUPAC Name: N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1cnn(C)c1)N(C)C)N1CCC(Oc2ccccc2)CC1.I
• InChI: InChI=1S/C22H34N6O.HI/c1-5-23-22(24-16-21(26(2)3)18-15-25-27(4)17-18)28-13-11-20(12-14-28)29-19-9-7-6-8-10-19;/h6-10,15,17,20-21H,5,11-14,16H2,1-4H3,(H,23,24);1H
• InChIKey: QJSMBZWAPNMDGK-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 57.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
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 N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109428156) is N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1cnn(C)c1)N(C)C)N1CCC(Oc2ccccc2)CC1.I.

What is the InChIKey of N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

The InChIKey is QJSMBZWAPNMDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-5-23-22(24-16-21(26(2)3)18-15-25-27(4)17-18)28-13-11-20(12-14-28)29-19-9-7-6-8-10-19;/h6-10,15,17,20-21H,5,11-14,16H2,1-4H3,(H,23,24);1H.

What are the key properties of N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109428156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).