2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C23H30ClIN4O3 — CID 111381252

About 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111381252) has the molecular formula C23H30ClIN4O3 and a molecular weight of 572.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111381252
• Molecular Formula: C23H30ClIN4O3
• Molecular Weight: 572.88 g/mol
• Exact Mass: 572.11
• IUPAC Name: 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCCNC(=O)c1ccccc1Cl)OC(C)C2.I
• InChI: InChI=1S/C23H29ClN4O3.HI/c1-4-30-20-12-16-11-15(2)31-21(16)13-17(20)14-28-23(25-3)27-10-9-26-22(29)18-7-5-6-8-19(18)24;/h5-8,12-13,15H,4,9-11,14H2,1-3H3,(H,26,29)(H2,25,27,28);1H
• InChIKey: NTOCKBMPKWTYPX-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	3.78
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 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111381252) is 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCCNC(=O)c1ccccc1Cl)OC(C)C2.I.

What is the InChIKey of 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is NTOCKBMPKWTYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3.HI/c1-4-30-20-12-16-11-15(2)31-21(16)13-17(20)14-28-23(25-3)27-10-9-26-22(29)18-7-5-6-8-19(18)24;/h5-8,12-13,15H,4,9-11,14H2,1-3H3,(H,26,29)(H2,25,27,28);1H.

What are the key properties of 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?

2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 572.88 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111381252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).