1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide

C17H25FIN3O2 — CID 119151396

IUPAC1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC1CCC1.I
InChIInChI=1S/C17H24FN3O2.HI/c1-19-17(21-9-12-3-2-4-12)20-6-5-13-7-15(18)8-14-10-22-11-23-16(13)14;/h7-8,12H,2-6,9-11H2,1H3,(H2,19,20,21);1H
InChIKeyDCDCPLLMGOFZFW-UHFFFAOYSA-N
MW449.31 g/mol
LogP2.82
Rot. Bonds5

About 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide

1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119151396) has the molecular formula C17H25FIN3O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119151396
Molecular FormulaC17H25FIN3O2
Molecular Weight449.31 g/mol
Exact Mass449.10
IUPAC Name1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC1CCC1.I
InChIInChI=1S/C17H24FN3O2.HI/c1-19-17(21-9-12-3-2-4-12)20-6-5-13-7-15(18)8-14-10-22-11-23-16(13)14;/h7-8,12H,2-6,9-11H2,1H3,(H2,19,20,21);1H
InChIKeyDCDCPLLMGOFZFW-UHFFFAOYSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.82
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide 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

1-(cyclohexylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119130299
1-(3-ethoxypropyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111223147
1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111945669
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610982
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962985
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377253
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589505
1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119121390
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111691157
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109428994
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377254

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119151396) is 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC1CCC1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is DCDCPLLMGOFZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2.HI/c1-19-17(21-9-12-3-2-4-12)20-6-5-13-7-15(18)8-14-10-22-11-23-16(13)14;/h7-8,12H,2-6,9-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 449.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119151396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).