3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine

C17H28FN3O — CID 111307732

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
SMILESCCN/C(=N\CCCCCOC)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H28FN3O/c1-4-19-17(20-12-6-5-7-13-22-3)21(2)14-15-8-10-16(18)11-9-15/h8-11H,4-7,12-14H2,1-3H3,(H,19,20)
InChIKeyNUNNASAEXHWCDF-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.04
Rot. Bonds9

About 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine

3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine (PubChem CID 111307732) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
PubChem CID111307732
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
SMILESCCN/C(=N\CCCCCOC)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H28FN3O/c1-4-19-17(20-12-6-5-7-13-22-3)21(2)14-15-8-10-16(18)11-9-15/h8-11H,4-7,12-14H2,1-3H3,(H,19,20)
InChIKeyNUNNASAEXHWCDF-UHFFFAOYSA-N
XLogP3.04
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.04
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

3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methylguanidine;hydroiodide
CID 111307093
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111307415
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111307457
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111307280
3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299116
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307935
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289151
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine (CID 111307732) is 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine is CCN/C(=N\CCCCCOC)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine?
The InChIKey is NUNNASAEXHWCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O/c1-4-19-17(20-12-6-5-7-13-22-3)21(2)14-15-8-10-16(18)11-9-15/h8-11H,4-7,12-14H2,1-3H3,(H,19,20).
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine?
3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine has a molecular weight of 309.43 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine is sourced from PubChem (CID 111307732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).