4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C24H36IN5O3 — CID 111873590

About 4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873590) has the molecular formula C24H36IN5O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is 4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111873590
• Molecular Formula: C24H36IN5O3
• Molecular Weight: 569.49 g/mol
• Exact Mass: 569.19
• IUPAC Name: 4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I
• InChI: InChI=1S/C24H35N5O3.HI/c1-25-24(26-15-17-8-10-18(11-9-17)23(30)29(4)5)27-16-20(28(2)3)19-12-13-21(31-6)22(14-19)32-7;/h8-14,20H,15-16H2,1-7H3,(H2,25,26,27);1H
• InChIKey: DAXCECCTAYZHKB-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873590) is 4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

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

The canonical SMILES for 4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I.

What is the InChIKey of 4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The InChIKey is DAXCECCTAYZHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.HI/c1-25-24(26-15-17-8-10-18(11-9-17)23(30)29(4)5)27-16-20(28(2)3)19-12-13-21(31-6)22(14-19)32-7;/h8-14,20H,15-16H2,1-7H3,(H2,25,26,27);1H.

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

4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).