1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C13H19FIN3 — CID 111025566

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCc1ccc(F)cc1.I
InChIInChI=1S/C13H18FN3.HI/c1-10(2)9-17-13(15)16-8-7-11-3-5-12(14)6-4-11;/h3-6H,1,7-9H2,2H3,(H3,15,16,17);1H
InChIKeyDLQSKQNIAVLMBY-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.47
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111025566) has the molecular formula C13H19FIN3 and a molecular weight of 363.22 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111025566
Molecular FormulaC13H19FIN3
Molecular Weight363.22 g/mol
Exact Mass363.06
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCc1ccc(F)cc1.I
InChIInChI=1S/C13H18FN3.HI/c1-10(2)9-17-13(15)16-8-7-11-3-5-12(14)6-4-11;/h3-6H,1,7-9H2,2H3,(H3,15,16,17);1H
InChIKeyDLQSKQNIAVLMBY-UHFFFAOYSA-N
XLogP2.47
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.47
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methylphenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111601681
2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111027401
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024321
1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111060744
1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494
2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549439
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806011
N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634033
1-[2-[benzyl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111078755
2-[[amino-(2-methylprop-2-enylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090997

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111025566) is 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is DLQSKQNIAVLMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3.HI/c1-10(2)9-17-13(15)16-8-7-11-3-5-12(14)6-4-11;/h3-6H,1,7-9H2,2H3,(H3,15,16,17);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 363.22 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111025566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).