1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C21H25F2N5 — CID 111566845

About 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111566845) has the molecular formula C21H25F2N5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• PubChem CID: 111566845
• Molecular Formula: C21H25F2N5
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.21
• IUPAC Name: 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• SMILES: C/N=C(/NCCCn1c(C)nc2ccccc21)NCCc1cccc(F)c1F
• InChI: InChI=1S/C21H25F2N5/c1-15-27-18-9-3-4-10-19(18)28(15)14-6-12-25-21(24-2)26-13-11-16-7-5-8-17(22)20(16)23/h3-5,7-10H,6,11-14H2,1-2H3,(H2,24,25,26)
• InChIKey: DMDNFOFJIGOEST-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
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-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111566845) is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

What is the SMILES notation for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The canonical SMILES for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCCc1cccc(F)c1F.

What is the InChIKey of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The InChIKey is DMDNFOFJIGOEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5/c1-15-27-18-9-3-4-10-19(18)28(15)14-6-12-25-21(24-2)26-13-11-16-7-5-8-17(22)20(16)23/h3-5,7-10H,6,11-14H2,1-2H3,(H2,24,25,26).

What are the key properties of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 385.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111566845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).