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

C20H27FN4O — CID 109496610

IUPAC3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCc1coc(-c2ccc(F)cc2)n1)NCC
InChIInChI=1S/C20H27FN4O/c1-4-6-7-14-25(3)20(22-5-2)23-13-12-18-15-26-19(24-18)16-8-10-17(21)11-9-16/h4,8-11,15H,1,5-7,12-14H2,2-3H3,(H,22,23)
InChIKeyBMMYZFDVOFCUTK-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.89
Rot. Bonds9

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

3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine (PubChem CID 109496610) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine
PubChem CID109496610
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCc1coc(-c2ccc(F)cc2)n1)NCC
InChIInChI=1S/C20H27FN4O/c1-4-6-7-14-25(3)20(22-5-2)23-13-12-18-15-26-19(24-18)16-8-10-17(21)11-9-16/h4,8-11,15H,1,5-7,12-14H2,2-3H3,(H,22,23)
InChIKeyBMMYZFDVOFCUTK-UHFFFAOYSA-N
XLogP3.89
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496223
2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-prop-2-enylguanidine
CID 136678047
3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455205
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-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109483954
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154302
3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497704
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 109498152

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine (CID 109496610) is 3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CCc1coc(-c2ccc(F)cc2)n1)NCC.
What is the InChIKey of 3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine?
The InChIKey is BMMYZFDVOFCUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-4-6-7-14-25(3)20(22-5-2)23-13-12-18-15-26-19(24-18)16-8-10-17(21)11-9-16/h4,8-11,15H,1,5-7,12-14H2,2-3H3,(H,22,23).
What are the key properties of 3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine?
3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine has a molecular weight of 358.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109496610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).