1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine

C22H26FN5O — CID 111182678

IUPAC1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C22H26FN5O/c1-4-24-22(26-14-17-5-8-19(29-3)9-6-17)27-15-18-7-10-21(20(23)13-18)28-12-11-25-16(28)2/h5-13H,4,14-15H2,1-3H3,(H2,24,26,27)
InChIKeyHXXZJDXRRQDZAA-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.58
Rot. Bonds7

About 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111182678) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111182678
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C22H26FN5O/c1-4-24-22(26-14-17-5-8-19(29-3)9-6-17)27-15-18-7-10-21(20(23)13-18)28-12-11-25-16(28)2/h5-13H,4,14-15H2,1-3H3,(H2,24,26,27)
InChIKeyHXXZJDXRRQDZAA-UHFFFAOYSA-N
XLogP3.58
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182677
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183053
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111183621
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967740
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967739
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000449
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111338931
1-(3-ethoxypropyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111224811
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586337
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611020
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013300

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine (CID 111182678) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is HXXZJDXRRQDZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-4-24-22(26-14-17-5-8-19(29-3)9-6-17)27-15-18-7-10-21(20(23)13-18)28-12-11-25-16(28)2/h5-13H,4,14-15H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine?
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 395.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111182678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).