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

C24H33IN6O — CID 111670201

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

N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111670201) has the molecular formula C24H33IN6O and a molecular weight of 548.47 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111670201
• Molecular Formula: C24H33IN6O
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.18
• IUPAC Name: N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: C/N=C(/NCCCn1c(C)nc2ccccc21)NCCc1cccc(C(=O)N(C)C)c1.I
• InChI: InChI=1S/C24H32N6O.HI/c1-18-28-21-11-5-6-12-22(21)30(18)16-8-14-26-24(25-2)27-15-13-19-9-7-10-20(17-19)23(31)29(3)4;/h5-7,9-12,17H,8,13-16H2,1-4H3,(H2,25,26,27);1H
• InChIKey: XVCPRKBLIBLDEP-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
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,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111670201) is N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

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

The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCCc1cccc(C(=O)N(C)C)c1.I.

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

The InChIKey is XVCPRKBLIBLDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O.HI/c1-18-28-21-11-5-6-12-22(21)30(18)16-8-14-26-24(25-2)27-15-13-19-9-7-10-20(17-19)23(31)29(3)4;/h5-7,9-12,17H,8,13-16H2,1-4H3,(H2,25,26,27);1H.

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

N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111670201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).