2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine

C18H22FN3 — CID 110954236

IUPAC2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCc1ccccc1F
InChIInChI=1S/C18H22FN3/c1-2-20-18(22-14-15-8-4-3-5-9-15)21-13-12-16-10-6-7-11-17(16)19/h3-11H,2,12-14H2,1H3,(H2,20,21,22)
InChIKeyBFNFYNIFSQXQPG-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.12
Rot. Bonds6

About 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine

2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 110954236) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID110954236
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCc1ccccc1F
InChIInChI=1S/C18H22FN3/c1-2-20-18(22-14-15-8-4-3-5-9-15)21-13-12-16-10-6-7-11-17(16)19/h3-11H,2,12-14H2,1H3,(H2,20,21,22)
InChIKeyBFNFYNIFSQXQPG-UHFFFAOYSA-N
XLogP3.12
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.12
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

2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065
N-ethyl-4-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111363002
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111363038
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362145
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111362450
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111362792
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111361457
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111796752
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361559

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (CID 110954236) is 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is CCN/C(=N\Cc1ccccc1)NCCc1ccccc1F.
What is the InChIKey of 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is BFNFYNIFSQXQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c1-2-20-18(22-14-15-8-4-3-5-9-15)21-13-12-16-10-6-7-11-17(16)19/h3-11H,2,12-14H2,1H3,(H2,20,21,22).
What are the key properties of 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine has a molecular weight of 299.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 110954236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).