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

C22H36IN3O2 — CID 109449500

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

N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449500) has the molecular formula C22H36IN3O2 and a molecular weight of 501.45 g/mol. Its IUPAC name is N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449500
• Molecular Formula: C22H36IN3O2
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1C)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C22H35N3O2.HI/c1-3-23-22(24-16-19-9-5-4-8-18(19)2)25-13-11-20(12-14-25)27-17-21-10-6-7-15-26-21;/h4-5,8-9,20-21H,3,6-7,10-17H2,1-2H3,(H,23,24);1H
• InChIKey: SVCAUOXCMNZMNG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 46.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109449500) is N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1C)N1CCC(OCC2CCCCO2)CC1.I.

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

The InChIKey is SVCAUOXCMNZMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.HI/c1-3-23-22(24-16-19-9-5-4-8-18(19)2)25-13-11-20(12-14-25)27-17-21-10-6-7-15-26-21;/h4-5,8-9,20-21H,3,6-7,10-17H2,1-2H3,(H,23,24);1H.

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

N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 501.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).