3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C17H23Cl2IN6O — CID 111953568

About 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111953568) has the molecular formula C17H23Cl2IN6O and a molecular weight of 525.22 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111953568
• Molecular Formula: C17H23Cl2IN6O
• Molecular Weight: 525.22 g/mol
• Exact Mass: 524.04
• IUPAC Name: 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnn1C)NCCNC(=O)c1ccc(Cl)c(Cl)c1.I
• InChI: InChI=1S/C17H22Cl2N6O.HI/c1-3-20-17(23-11-13-6-7-24-25(13)2)22-9-8-21-16(26)12-4-5-14(18)15(19)10-12;/h4-7,10H,3,8-9,11H2,1-2H3,(H,21,26)(H2,20,22,23);1H
• InChIKey: BYRWNOVNWCFQIB-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 83.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.22
LogP ≤ 5	2.83
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 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111953568) is 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCNC(=O)c1ccc(Cl)c(Cl)c1.I.

What is the InChIKey of 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is BYRWNOVNWCFQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6O.HI/c1-3-20-17(23-11-13-6-7-24-25(13)2)22-9-8-21-16(26)12-4-5-14(18)15(19)10-12;/h4-7,10H,3,8-9,11H2,1-2H3,(H,21,26)(H2,20,22,23);1H.

What are the key properties of 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 525.22 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111953568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).