N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide

C23H31IN6O — CID 111353071

About N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide

N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111353071) has the molecular formula C23H31IN6O and a molecular weight of 534.45 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
• PubChem CID: 111353071
• Molecular Formula: C23H31IN6O
• Molecular Weight: 534.45 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCCCNC(=O)c1ccccc1)NCCCn1c(C)nc2ccccc21.I
• InChI: InChI=1S/C23H30N6O.HI/c1-18-28-20-12-6-7-13-21(20)29(18)17-9-16-27-23(24-2)26-15-8-14-25-22(30)19-10-4-3-5-11-19;/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,25,30)(H2,24,26,27);1H
• InChIKey: NLEKUMXAGKUXIM-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 83.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?

The IUPAC name of N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111353071) is N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide.

What is the SMILES notation for N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?

The canonical SMILES for N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide is C/N=C(\NCCCNC(=O)c1ccccc1)NCCCn1c(C)nc2ccccc21.I.

What is the InChIKey of N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?

The InChIKey is NLEKUMXAGKUXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O.HI/c1-18-28-20-12-6-7-13-21(20)29(18)17-9-16-27-23(24-2)26-15-8-14-25-22(30)19-10-4-3-5-11-19;/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,25,30)(H2,24,26,27);1H.

What are the key properties of N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?

N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 534.45 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111353071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).