2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C27H33IN4O2 — CID 111357197

About 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111357197) has the molecular formula C27H33IN4O2 and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111357197
• Molecular Formula: C27H33IN4O2
• Molecular Weight: 572.49 g/mol
• Exact Mass: 572.16
• IUPAC Name: 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCc1ccc(OCC(N)=O)cc1.I
• InChI: InChI=1S/C27H32N4O2.HI/c1-2-29-27(30-18-17-21-13-15-24(16-14-21)33-20-26(28)32)31-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-16,25H,2,17-20H2,1H3,(H2,28,32)(H2,29,30,31);1H
• InChIKey: RXYXRRPGVBFSSG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 88.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	4.10
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 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111357197) is 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCc1ccc(OCC(N)=O)cc1.I.

What is the InChIKey of 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The InChIKey is RXYXRRPGVBFSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2.HI/c1-2-29-27(30-18-17-21-13-15-24(16-14-21)33-20-26(28)32)31-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-16,25H,2,17-20H2,1H3,(H2,28,32)(H2,29,30,31);1H.

What are the key properties of 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 572.49 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111357197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).