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

C15H22FN3O2 — CID 111069970

IUPAC2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCCc1cc(F)cc2c1OCOC2)N(C)C
InChIInChI=1S/C15H22FN3O2/c1-18(2)15(19(3)4)17-6-5-11-7-13(16)8-12-9-20-10-21-14(11)12/h7-8H,5-6,9-10H2,1-4H3
InChIKeyMDVLLAIQDASRFW-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.71
Rot. Bonds3

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

2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111069970) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine
PubChem CID111069970
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCCc1cc(F)cc2c1OCOC2)N(C)C
InChIInChI=1S/C15H22FN3O2/c1-18(2)15(19(3)4)17-6-5-11-7-13(16)8-12-9-20-10-21-14(11)12/h7-8H,5-6,9-10H2,1-4H3
InChIKeyMDVLLAIQDASRFW-UHFFFAOYSA-N
XLogP1.71
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-fluoro-4H-1,3-benzodioxin-8-yl)-N,N-dimethylpropan-1-amine
CID 170865915
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110951793
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 119119397
3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497704
1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 111069968
3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine
CID 109483733
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111255619
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949936
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 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine (CID 111069970) is 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NCCc1cc(F)cc2c1OCOC2)N(C)C.
What is the InChIKey of 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is MDVLLAIQDASRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-18(2)15(19(3)4)17-6-5-11-7-13(16)8-12-9-20-10-21-14(11)12/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine?
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 295.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111069970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).