N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C24H31IN6O — CID 109428118

About N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109428118) has the molecular formula C24H31IN6O and a molecular weight of 546.46 g/mol. Its IUPAC name is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109428118
• Molecular Formula: C24H31IN6O
• Molecular Weight: 546.46 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1ccc(-n2nc(C)cc2C)nc1)N1CCC(Oc2ccccc2)CC1.I
• InChI: InChI=1S/C24H30N6O.HI/c1-18-15-19(2)30(28-18)23-10-9-20(16-26-23)17-27-24(25-3)29-13-11-22(12-14-29)31-21-7-5-4-6-8-21;/h4-10,15-16,22H,11-14,17H2,1-3H3,(H,25,27);1H
• InChIKey: NNRKZVTVPRXKAI-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	4.12
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-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109428118) is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(-n2nc(C)cc2C)nc1)N1CCC(Oc2ccccc2)CC1.I.

What is the InChIKey of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

The InChIKey is NNRKZVTVPRXKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.HI/c1-18-15-19(2)30(28-18)23-10-9-20(16-26-23)17-27-24(25-3)29-13-11-22(12-14-29)31-21-7-5-4-6-8-21;/h4-10,15-16,22H,11-14,17H2,1-3H3,(H,25,27);1H.

What are the key properties of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?

N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 546.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109428118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).