1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

C20H21F2N5 — CID 111362379

IUPAC1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1F)NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C20H21F2N5/c1-23-20(25-9-8-16-4-2-3-5-17(16)21)26-13-15-6-7-19(18(22)12-15)27-11-10-24-14-27/h2-7,10-12,14H,8-9,13H2,1H3,(H2,23,25,26)
InChIKeyPFJFBQDSTZFQJE-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.06
Rot. Bonds6

About 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111362379) has the molecular formula C20H21F2N5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111362379
Molecular FormulaC20H21F2N5
Molecular Weight369.42 g/mol
Exact Mass369.18
IUPAC Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1F)NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C20H21F2N5/c1-23-20(25-9-8-16-4-2-3-5-17(16)21)26-13-15-6-7-19(18(22)12-15)27-11-10-24-14-27/h2-7,10-12,14H,8-9,13H2,1H3,(H2,23,25,26)
InChIKeyPFJFBQDSTZFQJE-UHFFFAOYSA-N
XLogP3.06
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.06
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-[2-(3-chlorophenyl)ethyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111358313
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850936
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111866274
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626868
1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111224813
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602855
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416442
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934606
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956087
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887357
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362835

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (CID 111362379) is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccccc1F)NCc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is PFJFBQDSTZFQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5/c1-23-20(25-9-8-16-4-2-3-5-17(16)21)26-13-15-6-7-19(18(22)12-15)27-11-10-24-14-27/h2-7,10-12,14H,8-9,13H2,1H3,(H2,23,25,26).
What are the key properties of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 369.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111362379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).