N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C22H29IN4O2 — CID 111562355

About N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111562355) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111562355
• Molecular Formula: C22H29IN4O2
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.13
• IUPAC Name: N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\CCc1ccc2c(c1)CCO2)NCCNC(=O)c1ccccc1.I
• InChI: InChI=1S/C22H28N4O2.HI/c1-2-23-22(26-14-13-24-21(27)18-6-4-3-5-7-18)25-12-10-17-8-9-20-19(16-17)11-15-28-20;/h3-9,16H,2,10-15H2,1H3,(H,24,27)(H2,23,25,26);1H
• InChIKey: XANUQXAFQCENKQ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111562355) is N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCc1ccc2c(c1)CCO2)NCCNC(=O)c1ccccc1.I.

What is the InChIKey of N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is XANUQXAFQCENKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-2-23-22(26-14-13-24-21(27)18-6-4-3-5-7-18)25-12-10-17-8-9-20-19(16-17)11-15-28-20;/h3-9,16H,2,10-15H2,1H3,(H,24,27)(H2,23,25,26);1H.

What are the key properties of N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?

N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111562355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).