1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine

C20H30FN3O2 — CID 111255619

IUPAC1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)NC1CCC(C)CC1
InChIInChI=1S/C20H30FN3O2/c1-3-22-20(24-18-6-4-14(2)5-7-18)23-9-8-15-10-17(21)11-16-12-25-13-26-19(15)16/h10-11,14,18H,3-9,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyPBCGWTZSWWNGJN-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.37
Rot. Bonds5

About 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine

1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine (PubChem CID 111255619) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
PubChem CID111255619
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Name1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)NC1CCC(C)CC1
InChIInChI=1S/C20H30FN3O2/c1-3-22-20(24-18-6-4-14(2)5-7-18)23-9-8-15-10-17(21)11-16-12-25-13-26-19(15)16/h10-11,14,18H,3-9,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyPBCGWTZSWWNGJN-UHFFFAOYSA-N
XLogP3.37
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119150322
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949936
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine
CID 119150760
1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 119119397
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 75371558
2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111238900
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019626
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110988493
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111198623
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976372

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine (CID 111255619) is 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine is CCN/C(=N\CCc1cc(F)cc2c1OCOC2)NC1CCC(C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine?
The InChIKey is PBCGWTZSWWNGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O2/c1-3-22-20(24-18-6-4-14(2)5-7-18)23-9-8-15-10-17(21)11-16-12-25-13-26-19(15)16/h10-11,14,18H,3-9,12-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine?
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine has a molecular weight of 363.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine is sourced from PubChem (CID 111255619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).