N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C25H38IN5O2 — CID 109449700

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449700) has the molecular formula C25H38IN5O2 and a molecular weight of 567.52 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449700
• Molecular Formula: C25H38IN5O2
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C25H37N5O2.HI/c1-19-24(20(2)30(28-19)21-9-5-4-6-10-21)17-27-25(26-3)29-14-12-22(13-15-29)32-18-23-11-7-8-16-31-23;/h4-6,9-10,22-23H,7-8,11-18H2,1-3H3,(H,26,27);1H
• InChIKey: UKKWFPKOBRYHKE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	4.23
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109449700) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is UKKWFPKOBRYHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2.HI/c1-19-24(20(2)30(28-19)21-9-5-4-6-10-21)17-27-25(26-3)29-14-12-22(13-15-29)32-18-23-11-7-8-16-31-23;/h4-6,9-10,22-23H,7-8,11-18H2,1-3H3,(H,26,27);1H.

What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 567.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).