1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride

C22H30Cl3FN6 — CID 70352586

About 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride

1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride (PubChem CID 70352586) has the molecular formula C22H30Cl3FN6 and a molecular weight of 503.88 g/mol. Its IUPAC name is 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride.

Molecular Properties

• Compound Name: 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride
• PubChem CID: 70352586
• Molecular Formula: C22H30Cl3FN6
• Molecular Weight: 503.88 g/mol
• Exact Mass: 502.16
• IUPAC Name: 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride
• SMILES: Cl.Cl.Cl.N/C(=N\CCCc1cnc[nH]1)NCCN(Cc1ccccc1)c1ccc(F)cc1
• InChI: InChI=1S/C22H27FN6.3ClH/c23-19-8-10-21(11-9-19)29(16-18-5-2-1-3-6-18)14-13-27-22(24)26-12-4-7-20-15-25-17-28-20;;;/h1-3,5-6,8-11,15,17H,4,7,12-14,16H2,(H,25,28)(H3,24,26,27);3*1H
• InChIKey: MCHKEBNCKQAVLU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 82.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.88
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride?

The IUPAC name of 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride (CID 70352586) is 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride.

What is the SMILES notation for 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride?

The canonical SMILES for 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride is Cl.Cl.Cl.N/C(=N\CCCc1cnc[nH]1)NCCN(Cc1ccccc1)c1ccc(F)cc1.

What is the InChIKey of 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride?

The InChIKey is MCHKEBNCKQAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6.3ClH/c23-19-8-10-21(11-9-19)29(16-18-5-2-1-3-6-18)14-13-27-22(24)26-12-4-7-20-15-25-17-28-20;;;/h1-3,5-6,8-11,15,17H,4,7,12-14,16H2,(H,25,28)(H3,24,26,27);3*1H.

What are the key properties of 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride?

1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride has a molecular weight of 503.88 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride is sourced from PubChem (CID 70352586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).