2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine

C17H28F2N4 — CID 111901981

IUPAC2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(C)(C)CN(C)C
InChIInChI=1S/C17H28F2N4/c1-6-20-16(22-11-17(2,3)12-23(4)5)21-10-13-9-14(18)7-8-15(13)19/h7-9H,6,10-12H2,1-5H3,(H2,20,21,22)
InChIKeyZSQKFKRTMHDTQT-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.61
Rot. Bonds7

About 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine

2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine (PubChem CID 111901981) has the molecular formula C17H28F2N4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
PubChem CID111901981
Molecular FormulaC17H28F2N4
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(C)(C)CN(C)C
InChIInChI=1S/C17H28F2N4/c1-6-20-16(22-11-17(2,3)12-23(4)5)21-10-13-9-14(18)7-8-15(13)19/h7-9H,6,10-12H2,1-5H3,(H2,20,21,22)
InChIKeyZSQKFKRTMHDTQT-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417142
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111902205
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111903006
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111889878
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111903073
2-[2-(2,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 111573052
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine (CID 111901981) is 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCC(C)(C)CN(C)C.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine?
The InChIKey is ZSQKFKRTMHDTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N4/c1-6-20-16(22-11-17(2,3)12-23(4)5)21-10-13-9-14(18)7-8-15(13)19/h7-9H,6,10-12H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine?
2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine has a molecular weight of 326.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine is sourced from PubChem (CID 111901981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).