2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide

C17H21FIN3 — CID 111038496

IUPAC2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)NCCc2ccccc2)ccc1F.I
InChIInChI=1S/C17H20FN3.HI/c1-13-11-15(7-8-16(13)18)12-21-17(19)20-10-9-14-5-3-2-4-6-14;/h2-8,11H,9-10,12H2,1H3,(H3,19,20,21);1H
InChIKeyANUGEPOTKMPXPE-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.40
Rot. Bonds5

About 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111038496) has the molecular formula C17H21FIN3 and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111038496
Molecular FormulaC17H21FIN3
Molecular Weight413.28 g/mol
Exact Mass413.08
IUPAC Name2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)NCCc2ccccc2)ccc1F.I
InChIInChI=1S/C17H20FN3.HI/c1-13-11-15(7-8-16(13)18)12-21-17(19)20-10-9-14-5-3-2-4-6-14;/h2-8,11H,9-10,12H2,1H3,(H3,19,20,21);1H
InChIKeyANUGEPOTKMPXPE-UHFFFAOYSA-N
XLogP3.40
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.40
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

2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111054009
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine
CID 111821591
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 51131588
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111089808
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
CID 44560999
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111038496) is 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide is Cc1cc(C/N=C(\N)NCCc2ccccc2)ccc1F.I.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is ANUGEPOTKMPXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3.HI/c1-13-11-15(7-8-16(13)18)12-21-17(19)20-10-9-14-5-3-2-4-6-14;/h2-8,11H,9-10,12H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 413.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111038496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).