N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C22H40IN5O — CID 111692085

About N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111692085) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111692085
• Molecular Formula: C22H40IN5O
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\CCCN(C(C)C)C(C)C)NCCc1ccc(NC(C)=O)cc1.I
• InChI: InChI=1S/C22H39N5O.HI/c1-7-23-22(24-14-8-16-27(17(2)3)18(4)5)25-15-13-20-9-11-21(12-10-20)26-19(6)28;/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: IYJIRUKYJQHXHH-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111692085) is N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\CCCN(C(C)C)C(C)C)NCCc1ccc(NC(C)=O)cc1.I.

What is the InChIKey of N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The InChIKey is IYJIRUKYJQHXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-7-23-22(24-14-8-16-27(17(2)3)18(4)5)25-15-13-20-9-11-21(12-10-20)26-19(6)28;/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111692085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).