4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C23H29IN6O2 — CID 111863419

About 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111863419) has the molecular formula C23H29IN6O2 and a molecular weight of 548.43 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111863419
• Molecular Formula: C23H29IN6O2
• Molecular Weight: 548.43 g/mol
• Exact Mass: 548.14
• IUPAC Name: 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)c1ccc(OC)cc1)NCCc1ccc(-n2cccn2)cc1.I
• InChI: InChI=1S/C23H28N6O2.HI/c1-24-23(27-16-15-25-22(30)19-6-10-21(31-2)11-7-19)26-14-12-18-4-8-20(9-5-18)29-17-3-13-28-29;/h3-11,13,17H,12,14-16H2,1-2H3,(H,25,30)(H2,24,26,27);1H
• InChIKey: HDZFKYQVULCPHE-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 92.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111863419) is 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccc(OC)cc1)NCCc1ccc(-n2cccn2)cc1.I.

What is the InChIKey of 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is HDZFKYQVULCPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.HI/c1-24-23(27-16-15-25-22(30)19-6-10-21(31-2)11-7-19)26-14-12-18-4-8-20(9-5-18)29-17-3-13-28-29;/h3-11,13,17H,12,14-16H2,1-2H3,(H,25,30)(H2,24,26,27);1H.

What are the key properties of 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 548.43 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111863419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).