1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C16H19FIN3 — CID 110954919

IUPAC1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(F)c1.I
InChIInChI=1S/C16H18FN3.HI/c1-18-16(19-11-13-6-3-2-4-7-13)20-12-14-8-5-9-15(17)10-14;/h2-10H,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyONPYZKDYMJZNJB-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.31
Rot. Bonds4

About 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110954919) has the molecular formula C16H19FIN3 and a molecular weight of 399.25 g/mol. Its IUPAC name is 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110954919
Molecular FormulaC16H19FIN3
Molecular Weight399.25 g/mol
Exact Mass399.06
IUPAC Name1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(F)c1.I
InChIInChI=1S/C16H18FN3.HI/c1-18-16(19-11-13-6-3-2-4-7-13)20-12-14-8-5-9-15(17)10-14;/h2-10H,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyONPYZKDYMJZNJB-UHFFFAOYSA-N
XLogP3.31
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875714
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111876332
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111875798
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 110954919) is 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1cccc(F)c1.I.
What is the InChIKey of 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ONPYZKDYMJZNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3.HI/c1-18-16(19-11-13-6-3-2-4-7-13)20-12-14-8-5-9-15(17)10-14;/h2-10H,11-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 399.25 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110954919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).