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

C23H28FN5O — CID 111338931

IUPAC1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCCc1ccccc1OC
InChIInChI=1S/C23H28FN5O/c1-4-25-23(27-12-11-19-7-5-6-8-22(19)30-3)28-16-18-9-10-21(20(24)15-18)29-14-13-26-17(29)2/h5-10,13-15H,4,11-12,16H2,1-3H3,(H2,25,27,28)
InChIKeyVSOIPCKUFSFIRL-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.63
Rot. Bonds8

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

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine (PubChem CID 111338931) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
PubChem CID111338931
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCCc1ccccc1OC
InChIInChI=1S/C23H28FN5O/c1-4-25-23(27-12-11-19-7-5-6-8-22(19)30-3)28-16-18-9-10-21(20(24)15-18)29-14-13-26-17(29)2/h5-10,13-15H,4,11-12,16H2,1-3H3,(H2,25,27,28)
InChIKeyVSOIPCKUFSFIRL-UHFFFAOYSA-N
XLogP3.63
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.63
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-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339766
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111182678
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-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182677
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340917
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-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111363020
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000449
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111563402
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine (CID 111338931) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCCc1ccccc1OC.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The InChIKey is VSOIPCKUFSFIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-4-25-23(27-12-11-19-7-5-6-8-22(19)30-3)28-16-18-9-10-21(20(24)15-18)29-14-13-26-17(29)2/h5-10,13-15H,4,11-12,16H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine has a molecular weight of 409.51 g/mol, XLogP of 3.63, 8 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-[2-(2-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111338931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).