1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

C23H32IN7 — CID 111390064

About 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111390064) has the molecular formula C23H32IN7 and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111390064
• Molecular Formula: C23H32IN7
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCCN(CC)c1ccccc1.I
• InChI: InChI=1S/C23H31N7.HI/c1-3-25-23(26-15-8-16-29(4-2)21-9-6-5-7-10-21)27-17-20-11-13-22(14-12-20)30-19-24-18-28-30;/h5-7,9-14,18-19H,3-4,8,15-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: XMRUDDHSZUPYMP-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
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 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111390064) is 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCCN(CC)c1ccccc1.I.

What is the InChIKey of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is XMRUDDHSZUPYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7.HI/c1-3-25-23(26-15-8-16-29(4-2)21-9-6-5-7-10-21)27-17-20-11-13-22(14-12-20)30-19-24-18-28-30;/h5-7,9-14,18-19H,3-4,8,15-17H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111390064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).