N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

C21H33IN4O3 — CID 111270714

About N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111270714) has the molecular formula C21H33IN4O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
• PubChem CID: 111270714
• Molecular Formula: C21H33IN4O3
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
• SMILES: CCN/C(=N\CC1COc2ccccc2O1)NCCNC(=O)C1CCCCC1.I
• InChI: InChI=1S/C21H32N4O3.HI/c1-2-22-21(24-13-12-23-20(26)16-8-4-3-5-9-16)25-14-17-15-27-18-10-6-7-11-19(18)28-17;/h6-7,10-11,16-17H,2-5,8-9,12-15H2,1H3,(H,23,26)(H2,22,24,25);1H
• InChIKey: GGHATLLFDCWSFX-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?

The IUPAC name of N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 111270714) is N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is CCN/C(=N\CC1COc2ccccc2O1)NCCNC(=O)C1CCCCC1.I.

What is the InChIKey of N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?

The InChIKey is GGHATLLFDCWSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.HI/c1-2-22-21(24-13-12-23-20(26)16-8-4-3-5-9-16)25-14-17-15-27-18-10-6-7-11-19(18)28-17;/h6-7,10-11,16-17H,2-5,8-9,12-15H2,1H3,(H,23,26)(H2,22,24,25);1H.

What are the key properties of N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?

N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111270714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).