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

C23H34IN5O2 — CID 109447408

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447408) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109447408
• Molecular Formula: C23H34IN5O2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.18
• IUPAC Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccn(-c2ccccc2)n1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C23H33N5O2.HI/c1-24-23(25-17-19-10-15-28(26-19)20-7-3-2-4-8-20)27-13-11-21(12-14-27)30-18-22-9-5-6-16-29-22;/h2-4,7-8,10,15,21-22H,5-6,9,11-14,16-18H2,1H3,(H,24,25);1H
• InChIKey: PMGHWCHCUNVZOI-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	3.62
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'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 109447408) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccn(-c2ccccc2)n1)N1CCC(OCC2CCCCO2)CC1.I.

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

The InChIKey is PMGHWCHCUNVZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-24-23(25-17-19-10-15-28(26-19)20-7-3-2-4-8-20)27-13-11-21(12-14-27)30-18-22-9-5-6-16-29-22;/h2-4,7-8,10,15,21-22H,5-6,9,11-14,16-18H2,1H3,(H,24,25);1H.

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).