4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

C₂₂H₃₁IN₄O₃ — CID 111202515

About 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111202515) has the molecular formula C₂₂H₃₁IN₄O₃ and a molecular weight of 526.42 g/mol. Its IUPAC name is 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
• PubChem CID: 111202515
• Molecular Formula: C₂₂H₃₁IN₄O₃
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.14
• IUPAC Name: 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
• SMILES: CCNC(=O)c1ccc(CN/C(=N/Cc2ccc(OC)c(OC)c2)NCC)cc1.I
• InChI: InChI=1S/C22H30N4O3.HI/c1-5-23-21(27)18-10-7-16(8-11-18)14-25-22(24-6-2)26-15-17-9-12-19(28-3)20(13-17)29-4;/h7-13H,5-6,14-15H2,1-4H3,(H,23,27)(H2,24,25,26);1H
• InChIKey: HHMPMPSHUITJGM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
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 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?

The IUPAC name of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111202515) is 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.

What is the SMILES notation for 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?

The canonical SMILES for 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1ccc(CN/C(=N/Cc2ccc(OC)c(OC)c2)NCC)cc1.I.

What is the InChIKey of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?

The InChIKey is HHMPMPSHUITJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-5-23-21(27)18-10-7-16(8-11-18)14-25-22(24-6-2)26-15-17-9-12-19(28-3)20(13-17)29-4;/h7-13H,5-6,14-15H2,1-4H3,(H,23,27)(H2,24,25,26);1H.

What are the key properties of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?

4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111202515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111202515 — identifiers, structure, computed properties (public domain)

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