2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine

C21H26FN5 — CID 111228891

IUPAC2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCn1cnc2ccccc21)NCCc1ccc(F)cc1
InChIInChI=1S/C21H26FN5/c1-2-23-21(25-14-12-17-8-10-18(22)11-9-17)24-13-5-15-27-16-26-19-6-3-4-7-20(19)27/h3-4,6-11,16H,2,5,12-15H2,1H3,(H2,23,24,25)
InChIKeyHLGUIQLQOJEZAA-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.36
Rot. Bonds8

About 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine

2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine (PubChem CID 111228891) has the molecular formula C21H26FN5 and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
PubChem CID111228891
Molecular FormulaC21H26FN5
Molecular Weight367.47 g/mol
Exact Mass367.22
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCn1cnc2ccccc21)NCCc1ccc(F)cc1
InChIInChI=1S/C21H26FN5/c1-2-23-21(25-14-12-17-8-10-18(22)11-9-17)24-13-5-15-27-16-26-19-6-3-4-7-20(19)27/h3-4,6-11,16H,2,5,12-15H2,1H3,(H2,23,24,25)
InChIKeyHLGUIQLQOJEZAA-UHFFFAOYSA-N
XLogP3.36
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933760
3-(benzimidazol-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 36842954
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215637
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230209
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189338
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892579
N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956388
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230673
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361421
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 51274415

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine (CID 111228891) is 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine is CCN/C(=N\CCCn1cnc2ccccc21)NCCc1ccc(F)cc1.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine?
The InChIKey is HLGUIQLQOJEZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5/c1-2-23-21(25-14-12-17-8-10-18(22)11-9-17)24-13-5-15-27-16-26-19-6-3-4-7-20(19)27/h3-4,6-11,16H,2,5,12-15H2,1H3,(H2,23,24,25).
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine?
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine has a molecular weight of 367.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111228891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).