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

C24H41IN4O3 — CID 109448362

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

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448362) has the molecular formula C24H41IN4O3 and a molecular weight of 560.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109448362
• Molecular Formula: C24H41IN4O3
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.22
• IUPAC Name: N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC(c1ccc(OC)cc1)N(C)C)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C24H40N4O3.HI/c1-25-24(26-17-23(27(2)3)19-8-10-20(29-4)11-9-19)28-14-12-21(13-15-28)31-18-22-7-5-6-16-30-22;/h8-11,21-23H,5-7,12-18H2,1-4H3,(H,25,26);1H
• InChIKey: STYZEFOKKCSLIF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 58.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	3.54
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-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448362) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1ccc(OC)cc1)N(C)C)N1CCC(OCC2CCCCO2)CC1.I.

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

The InChIKey is STYZEFOKKCSLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3.HI/c1-25-24(26-17-23(27(2)3)19-8-10-20(29-4)11-9-19)28-14-12-21(13-15-28)31-18-22-7-5-6-16-30-22;/h8-11,21-23H,5-7,12-18H2,1-4H3,(H,25,26);1H.

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

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 560.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).