3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C21H33IN4O2 — CID 109393537

About 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 109393537) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 109393537
• Molecular Formula: C21H33IN4O2
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.16
• IUPAC Name: 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: CCN/C(=N\CCC1=CCOCC1)NCCc1cccc(C(=O)N(C)C)c1.I
• InChI: InChI=1S/C21H32N4O2.HI/c1-4-22-21(23-12-8-17-10-14-27-15-11-17)24-13-9-18-6-5-7-19(16-18)20(26)25(2)3;/h5-7,10,16H,4,8-9,11-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: SMEWJQPDENLKCE-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 109393537) is 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCC1=CCOCC1)NCCc1cccc(C(=O)N(C)C)c1.I.

What is the InChIKey of 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The InChIKey is SMEWJQPDENLKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-4-22-21(23-12-8-17-10-14-27-15-11-17)24-13-9-18-6-5-7-19(16-18)20(26)25(2)3;/h5-7,10,16H,4,8-9,11-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 109393537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).