3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine

C21H32FN3O2 — CID 109483733

IUPAC3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CCc1cc(F)cc2c1OCOC2)NCC
InChIInChI=1S/C21H32FN3O2/c1-4-6-7-8-9-12-25(3)21(23-5-2)24-11-10-17-13-19(22)14-18-15-26-16-27-20(17)18/h4,13-14H,1,5-12,15-16H2,2-3H3,(H,23,24)
InChIKeyKAZZXTBEJASYCN-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.88
Rot. Bonds10

About 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine

3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine (PubChem CID 109483733) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine
PubChem CID109483733
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Name3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CCc1cc(F)cc2c1OCOC2)NCC
InChIInChI=1S/C21H32FN3O2/c1-4-6-7-8-9-12-25(3)21(23-5-2)24-11-10-17-13-19(22)14-18-15-26-16-27-20(17)18/h4,13-14H,1,5-12,15-16H2,2-3H3,(H,23,24)
InChIKeyKAZZXTBEJASYCN-UHFFFAOYSA-N
XLogP3.88
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.88
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-methyl-1-pent-4-enylguanidine
CID 109497704
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
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
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111255619
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
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-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109483954
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-hept-6-enyl-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine (CID 109483733) is 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine is C=CCCCCCN(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-hept-6-enyl-1-methylguanidine?
The InChIKey is KAZZXTBEJASYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-4-6-7-8-9-12-25(3)21(23-5-2)24-11-10-17-13-19(22)14-18-15-26-16-27-20(17)18/h4,13-14H,1,5-12,15-16H2,2-3H3,(H,23,24).
What are the key properties of 3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine?
3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine has a molecular weight of 377.50 g/mol, XLogP of 3.88, 10 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-hept-6-enyl-1-methylguanidine is sourced from PubChem (CID 109483733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).