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

C17H19F2N3 — CID 111228815

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C17H19F2N3/c1-20-17(22-12-14-4-8-16(19)9-5-14)21-11-10-13-2-6-15(18)7-3-13/h2-9H,10-12H2,1H3,(H2,20,21,22)
InChIKeyBNLCDWZAYAUTJW-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.87
Rot. Bonds5

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

1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111228815) has the molecular formula C17H19F2N3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111228815
Molecular FormulaC17H19F2N3
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C17H19F2N3/c1-20-17(22-12-14-4-8-16(19)9-5-14)21-11-10-13-2-6-15(18)7-3-13/h2-9H,10-12H2,1H3,(H2,20,21,22)
InChIKeyBNLCDWZAYAUTJW-UHFFFAOYSA-N
XLogP2.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230626
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794118
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229219
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111228799
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230867

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (CID 111228815) is 1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is BNLCDWZAYAUTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3/c1-20-17(22-12-14-4-8-16(19)9-5-14)21-11-10-13-2-6-15(18)7-3-13/h2-9H,10-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 303.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111228815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).