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

C14H23FIN3 — CID 111128366

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(F)c1.I
InChIInChI=1S/C14H22FN3.HI/c1-3-4-5-9-17-14(16-2)18-11-12-7-6-8-13(15)10-12;/h6-8,10H,3-5,9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyHOACSXVWQNRWMR-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.30
Rot. Bonds6

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111128366) has the molecular formula C14H23FIN3 and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111128366
Molecular FormulaC14H23FIN3
Molecular Weight379.26 g/mol
Exact Mass379.09
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(F)c1.I
InChIInChI=1S/C14H22FN3.HI/c1-3-4-5-9-17-14(16-2)18-11-12-7-6-8-13(15)10-12;/h6-8,10H,3-5,9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyHOACSXVWQNRWMR-UHFFFAOYSA-N
XLogP3.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[7-(dimethylamino)heptyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877444
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530956
methyl 6-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111875890
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130565
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111691852
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (CID 111128366) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is HOACSXVWQNRWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3.HI/c1-3-4-5-9-17-14(16-2)18-11-12-7-6-8-13(15)10-12;/h6-8,10H,3-5,9,11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 379.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111128366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).