1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine

C16H26FN3O — CID 111307596

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCC(C)C)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H26FN3O/c1-13(2)12-21-10-9-19-16(18-3)20(4)11-14-5-7-15(17)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,18,19)
InChIKeyXQBXMVVADMCRGK-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.51
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 111307596) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID111307596
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCC(C)C)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H26FN3O/c1-13(2)12-21-10-9-19-16(18-3)20(4)11-14-5-7-15(17)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,18,19)
InChIKeyXQBXMVVADMCRGK-UHFFFAOYSA-N
XLogP2.51
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111306587
3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306551
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111307960
3-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111307176
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307959
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422188
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530
1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307325
1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111159173

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine (CID 111307596) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine is C/N=C(\NCCOCC(C)C)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is XQBXMVVADMCRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-13(2)12-21-10-9-19-16(18-3)20(4)11-14-5-7-15(17)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 295.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 111307596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).