ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C22H34IN3O4 — CID 111156866

About ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156866) has the molecular formula C22H34IN3O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111156866
• Molecular Formula: C22H34IN3O4
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.16
• IUPAC Name: ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: CCOC(=O)C1CCN(/C(=N\C)NCC(C)(C)c2ccc3c(c2)OCCO3)CC1.I
• InChI: InChI=1S/C22H33N3O4.HI/c1-5-27-20(26)16-8-10-25(11-9-16)21(23-4)24-15-22(2,3)17-6-7-18-19(14-17)29-13-12-28-18;/h6-7,14,16H,5,8-13,15H2,1-4H3,(H,23,24);1H
• InChIKey: SQFIASPACLISRZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	3.20
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 ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156866) is ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N\C)NCC(C)(C)c2ccc3c(c2)OCCO3)CC1.I.

What is the InChIKey of ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The InChIKey is SQFIASPACLISRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4.HI/c1-5-27-20(26)16-8-10-25(11-9-16)21(23-4)24-15-22(2,3)17-6-7-18-19(14-17)29-13-12-28-18;/h6-7,14,16H,5,8-13,15H2,1-4H3,(H,23,24);1H.

What are the key properties of ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).