2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

C21H33IN4O2 — CID 111562281

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

2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111562281) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
• PubChem CID: 111562281
• Molecular Formula: C21H33IN4O2
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)CC1CCCC1)NCCc1ccc2c(c1)CCO2.I
• InChI: InChI=1S/C21H32N4O2.HI/c1-22-21(25-12-11-23-20(26)15-16-4-2-3-5-16)24-10-8-17-6-7-19-18(14-17)9-13-27-19;/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,23,26)(H2,22,24,25);1H
• InChIKey: LIHXZNGDYPNYHM-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	2.64
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 2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The IUPAC name of 2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111562281) is 2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

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

The canonical SMILES for 2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(\NCCNC(=O)CC1CCCC1)NCCc1ccc2c(c1)CCO2.I.

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

The InChIKey is LIHXZNGDYPNYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-22-21(25-12-11-23-20(26)15-16-4-2-3-5-16)24-10-8-17-6-7-19-18(14-17)9-13-27-19;/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,23,26)(H2,22,24,25);1H.

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

2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111562281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).