1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

C16H28FIN4O — CID 111266946

IUPAC1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ccccc1F.I
InChIInChI=1S/C16H27FN4O.HI/c1-18-16(19-9-6-10-21(2)11-12-22-3)20-13-14-7-4-5-8-15(14)17;/h4-5,7-8H,6,9-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyVTZYREDCMYYUMA-UHFFFAOYSA-N
MW438.33 g/mol
LogP2.08
Rot. Bonds9

About 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111266946) has the molecular formula C16H28FIN4O and a molecular weight of 438.33 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111266946
Molecular FormulaC16H28FIN4O
Molecular Weight438.33 g/mol
Exact Mass438.13
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ccccc1F.I
InChIInChI=1S/C16H27FN4O.HI/c1-18-16(19-9-6-10-21(2)11-12-22-3)20-13-14-7-4-5-8-15(14)17;/h4-5,7-8H,6,9-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyVTZYREDCMYYUMA-UHFFFAOYSA-N
XLogP2.08
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847482
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111577391
1-[3-[di(propan-2-yl)amino]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111692171
1-[(2-fluorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111265236
1-[3-(N-ethylanilino)propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111389852
1-[(2-ethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651229
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111650344
1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361404
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2,3-dimethylguanidine;hydroiodide
CID 110927292

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111266946) is 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C)CCOC)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is VTZYREDCMYYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O.HI/c1-18-16(19-9-6-10-21(2)11-12-22-3)20-13-14-7-4-5-8-15(14)17;/h4-5,7-8H,6,9-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 438.33 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111266946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).