N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

C23H33IN4O3 — CID 111389064

About N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111389064) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• PubChem CID: 111389064
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\CCc1cc(C)ccc1OC)NCCOc1cccc(NC(C)=O)c1.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-5-24-23(25-12-11-19-15-17(2)9-10-22(19)29-4)26-13-14-30-21-8-6-7-20(16-21)27-18(3)28;/h6-10,15-16H,5,11-14H2,1-4H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: RSPOVFZDFNRUEY-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.76
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 N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111389064) is N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is CCN/C(=N\CCc1cc(C)ccc1OC)NCCOc1cccc(NC(C)=O)c1.I.

What is the InChIKey of N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The InChIKey is RSPOVFZDFNRUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-5-24-23(25-12-11-19-15-17(2)9-10-22(19)29-4)26-13-14-30-21-8-6-7-20(16-21)27-18(3)28;/h6-10,15-16H,5,11-14H2,1-4H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111389064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).