1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine

C17H20FN3 — CID 110951200

IUPAC1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C17H20FN3/c1-19-17(20-12-14-8-10-16(18)11-9-14)21(2)13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,19,20)
InChIKeyZPOGTWOUFPVYGQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.03
Rot. Bonds4

About 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine

1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine (PubChem CID 110951200) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
PubChem CID110951200
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C17H20FN3/c1-19-17(20-12-14-8-10-16(18)11-9-14)21(2)13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,19,20)
InChIKeyZPOGTWOUFPVYGQ-UHFFFAOYSA-N
XLogP3.03
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
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-fluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111306738
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 119132073
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111307826
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111307644

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine (CID 110951200) is 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCc1ccc(F)cc1)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is ZPOGTWOUFPVYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c1-19-17(20-12-14-8-10-16(18)11-9-14)21(2)13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,19,20).
What are the key properties of 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 285.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 110951200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).