N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C23H29IN4O2 — CID 111603446

About N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111603446) has the molecular formula C23H29IN4O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111603446
• Molecular Formula: C23H29IN4O2
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.13
• IUPAC Name: N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1oc2ccccc2c1C)NCCc1ccc(NC(C)=O)cc1.I
• InChI: InChI=1S/C23H28N4O2.HI/c1-4-24-23(25-14-13-18-9-11-19(12-10-18)27-17(3)28)26-15-22-16(2)20-7-5-6-8-21(20)29-22;/h5-12H,4,13-15H2,1-3H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: LAOQYUFXZGXPNI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 78.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111603446) is N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\Cc1oc2ccccc2c1C)NCCc1ccc(NC(C)=O)cc1.I.

What is the InChIKey of N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The InChIKey is LAOQYUFXZGXPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.HI/c1-4-24-23(25-14-13-18-9-11-19(12-10-18)27-17(3)28)26-15-22-16(2)20-7-5-6-8-21(20)29-22;/h5-12H,4,13-15H2,1-3H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111603446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).