N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

C22H40IN5O2 — CID 111692451

About N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111692451) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• PubChem CID: 111692451
• Molecular Formula: C22H40IN5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\CCCN(C(C)C)C(C)C)NCCOc1cccc(NC(C)=O)c1.I
• InChI: InChI=1S/C22H39N5O2.HI/c1-7-23-22(24-12-9-14-27(17(2)3)18(4)5)25-13-15-29-21-11-8-10-20(16-21)26-19(6)28;/h8,10-11,16-18H,7,9,12-15H2,1-6H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: AYOQRRFMTAUSLD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	3.71
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'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111692451) is N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is CCN/C(=N\CCCN(C(C)C)C(C)C)NCCOc1cccc(NC(C)=O)c1.I.

What is the InChIKey of N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

The InChIKey is AYOQRRFMTAUSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-7-23-22(24-12-9-14-27(17(2)3)18(4)5)25-13-15-29-21-11-8-10-20(16-21)26-19(6)28;/h8,10-11,16-18H,7,9,12-15H2,1-6H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?

N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111692451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).