3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine

C19H28FN3O2 — CID 109497704

IUPAC3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCc1cc(F)cc2c1OCOC2)NCC
InChIInChI=1S/C19H28FN3O2/c1-4-6-7-10-23(3)19(21-5-2)22-9-8-15-11-17(20)12-16-13-24-14-25-18(15)16/h4,11-12H,1,5-10,13-14H2,2-3H3,(H,21,22)
InChIKeyWPFKCVMFJUDXMQ-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.10
Rot. Bonds8

About 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine

3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine (PubChem CID 109497704) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
PubChem CID109497704
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCc1cc(F)cc2c1OCOC2)NCC
InChIInChI=1S/C19H28FN3O2/c1-4-6-7-10-23(3)19(21-5-2)22-9-8-15-11-17(20)12-16-13-24-14-25-18(15)16/h4,11-12H,1,5-10,13-14H2,2-3H3,(H,21,22)
InChIKeyWPFKCVMFJUDXMQ-UHFFFAOYSA-N
XLogP3.10
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.10
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-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine
CID 109483733
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496659
1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110951793
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111069970
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111255619
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961978
3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109496610
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 75371558

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine (CID 109497704) is 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CCc1cc(F)cc2c1OCOC2)NCC.
What is the InChIKey of 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine?
The InChIKey is WPFKCVMFJUDXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-4-6-7-10-23(3)19(21-5-2)22-9-8-15-11-17(20)12-16-13-24-14-25-18(15)16/h4,11-12H,1,5-10,13-14H2,2-3H3,(H,21,22).
What are the key properties of 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine?
3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine has a molecular weight of 349.45 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).