1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C19H22FN5 — CID 111876957

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1nc2ccccc2n1C
InChIInChI=1S/C19H22FN5/c1-3-21-19(22-12-14-7-6-8-15(20)11-14)23-13-18-24-16-9-4-5-10-17(16)25(18)2/h4-11H,3,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyVDNGOFCZIUMTEA-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.97
Rot. Bonds5

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111876957) has the molecular formula C19H22FN5 and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111876957
Molecular FormulaC19H22FN5
Molecular Weight339.42 g/mol
Exact Mass339.19
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1nc2ccccc2n1C
InChIInChI=1S/C19H22FN5/c1-3-21-19(22-12-14-7-6-8-15(20)11-14)23-13-18-24-16-9-4-5-10-17(16)25(18)2/h4-11H,3,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyVDNGOFCZIUMTEA-UHFFFAOYSA-N
XLogP2.97
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111250424
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111181296
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111681970
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199378
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015759
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360628
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111551547
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111715729
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929027
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586644
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372993

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111876957) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCc1nc2ccccc2n1C.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is VDNGOFCZIUMTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5/c1-3-21-19(22-12-14-7-6-8-15(20)11-14)23-13-18-24-16-9-4-5-10-17(16)25(18)2/h4-11H,3,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 339.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111876957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).