1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

C16H26FN3O — CID 111877271

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCCCOCC
InChIInChI=1S/C16H26FN3O/c1-3-18-16(19-10-5-6-11-21-4-2)20-13-14-8-7-9-15(17)12-14/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyGPKHBGDAGHKUAH-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.70
Rot. Bonds9

About 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 111877271) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID111877271
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCCCOCC
InChIInChI=1S/C16H26FN3O/c1-3-18-16(19-10-5-6-11-21-4-2)20-13-14-8-7-9-15(17)12-14/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyGPKHBGDAGHKUAH-UHFFFAOYSA-N
XLogP2.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946171
1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111944362
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111876046
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395104
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222219

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (CID 111877271) is 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCCCOCC.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is GPKHBGDAGHKUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-3-18-16(19-10-5-6-11-21-4-2)20-13-14-8-7-9-15(17)12-14/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 295.40 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111877271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).