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

C23H37IN4O3 — CID 111381892

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

N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111381892) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111381892
• Molecular Formula: C23H37IN4O3
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCCC(=O)NC1CCCCC1)OC(C)C2.I
• InChI: InChI=1S/C23H36N4O3.HI/c1-4-29-20-13-17-12-16(2)30-21(17)14-18(20)15-26-23(24-3)25-11-10-22(28)27-19-8-6-5-7-9-19;/h13-14,16,19H,4-12,15H2,1-3H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: LXTQXJZTFJBWRK-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111381892) is N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

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

The canonical SMILES for N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCCC(=O)NC1CCCCC1)OC(C)C2.I.

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

The InChIKey is LXTQXJZTFJBWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-4-29-20-13-17-12-16(2)30-21(17)14-18(20)15-26-23(24-3)25-11-10-22(28)27-19-8-6-5-7-9-19;/h13-14,16,19H,4-12,15H2,1-3H3,(H,27,28)(H2,24,25,26);1H.

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

N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111381892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).