3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine

C17H26FN3 — CID 109497096

IUPAC3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCc1ccc(F)cc1)NCC
InChIInChI=1S/C17H26FN3/c1-4-6-7-14-21(3)17(19-5-2)20-13-12-15-8-10-16(18)11-9-15/h4,8-11H,1,5-7,12-14H2,2-3H3,(H,19,20)
InChIKeyQZXAAJVLYFUUBI-UHFFFAOYSA-N
MW291.41 g/mol
LogP3.23
Rot. Bonds8

About 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine

3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine (PubChem CID 109497096) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
PubChem CID109497096
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCc1ccc(F)cc1)NCC
InChIInChI=1S/C17H26FN3/c1-4-6-7-14-21(3)17(19-5-2)20-13-12-15-8-10-16(18)11-9-15/h4,8-11H,1,5-7,12-14H2,2-3H3,(H,19,20)
InChIKeyQZXAAJVLYFUUBI-UHFFFAOYSA-N
XLogP3.23
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
N-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenyl]acetamide
CID 109498912
3-ethyl-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499551
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109496610
3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496223
3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109497434
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497704

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine (CID 109497096) is 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CCc1ccc(F)cc1)NCC.
What is the InChIKey of 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine?
The InChIKey is QZXAAJVLYFUUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3/c1-4-6-7-14-21(3)17(19-5-2)20-13-12-15-8-10-16(18)11-9-15/h4,8-11H,1,5-7,12-14H2,2-3H3,(H,19,20).
What are the key properties of 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine?
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine has a molecular weight of 291.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).