2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C24H33IN6O2 — CID 111352775

About 2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111352775) has the molecular formula C24H33IN6O2 and a molecular weight of 564.47 g/mol. Its IUPAC name is 2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111352775
• Molecular Formula: C24H33IN6O2
• Molecular Weight: 564.47 g/mol
• Exact Mass: 564.17
• IUPAC Name: 2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• SMILES: CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCc1ccc(OCC(N)=O)cc1.I
• InChI: InChI=1S/C24H32N6O2.HI/c1-3-26-24(28-15-13-19-9-11-20(12-10-19)32-17-23(25)31)27-14-6-16-30-18(2)29-21-7-4-5-8-22(21)30;/h4-5,7-12H,3,6,13-17H2,1-2H3,(H2,25,31)(H2,26,27,28);1H
• InChIKey: RZNMGJDNIYAVOW-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 106.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111352775) is 2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

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

The canonical SMILES for 2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCc1ccc(OCC(N)=O)cc1.I.

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

The InChIKey is RZNMGJDNIYAVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2.HI/c1-3-26-24(28-15-13-19-9-11-20(12-10-19)32-17-23(25)31)27-14-6-16-30-18(2)29-21-7-4-5-8-22(21)30;/h4-5,7-12H,3,6,13-17H2,1-2H3,(H2,25,31)(H2,26,27,28);1H.

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

2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111352775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).