3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C23H33ClIN5O2 — CID 111308399

About 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111308399) has the molecular formula C23H33ClIN5O2 and a molecular weight of 573.91 g/mol. Its IUPAC name is 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• PubChem CID: 111308399
• Molecular Formula: C23H33ClIN5O2
• Molecular Weight: 573.91 g/mol
• Exact Mass: 573.14
• IUPAC Name: 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)N(C)CCOc1ccc(Cl)cc1.I
• InChI: InChI=1S/C23H32ClN5O2.HI/c1-25-23(29(4)14-15-31-21-10-8-20(24)9-11-21)27-17-18-6-5-7-19(16-18)22(30)26-12-13-28(2)3;/h5-11,16H,12-15,17H2,1-4H3,(H,25,27)(H,26,30);1H
• InChIKey: OBYPERNOBNFXFG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.91
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The IUPAC name of 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111308399) is 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

What is the SMILES notation for 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The canonical SMILES for 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)N(C)CCOc1ccc(Cl)cc1.I.

What is the InChIKey of 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The InChIKey is OBYPERNOBNFXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O2.HI/c1-25-23(29(4)14-15-31-21-10-8-20(24)9-11-21)27-17-18-6-5-7-19(16-18)22(30)26-12-13-28(2)3;/h5-11,16H,12-15,17H2,1-4H3,(H,25,27)(H,26,30);1H.

What are the key properties of 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 573.91 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111308399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).