N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C25H38IN5O2 — CID 109447026

About N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447026) has the molecular formula C25H38IN5O2 and a molecular weight of 567.52 g/mol. Its IUPAC name is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109447026
• Molecular Formula: C25H38IN5O2
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C25H37N5O2.HI/c1-2-26-25(27-18-21-8-3-4-9-22(21)19-30-14-7-13-28-30)29-15-11-23(12-16-29)32-20-24-10-5-6-17-31-24;/h3-4,7-9,13-14,23-24H,2,5-6,10-12,15-20H2,1H3,(H,26,27);1H
• InChIKey: CHIHIEAXUBAFSN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	4.07
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-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 109447026) is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?

The InChIKey is CHIHIEAXUBAFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2.HI/c1-2-26-25(27-18-21-8-3-4-9-22(21)19-30-14-7-13-28-30)29-15-11-23(12-16-29)32-20-24-10-5-6-17-31-24;/h3-4,7-9,13-14,23-24H,2,5-6,10-12,15-20H2,1H3,(H,26,27);1H.

What are the key properties of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?

N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 567.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).