1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

C16H22FIN4 — CID 111967870

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCc1ccn(C)c1.I
InChIInChI=1S/C16H21FN4.HI/c1-18-16(20-11-14-7-9-21(2)12-14)19-8-6-13-4-3-5-15(17)10-13;/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyYTUZFIDEVRUCRG-UHFFFAOYSA-N
MW416.28 g/mol
LogP2.69
Rot. Bonds5

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111967870) has the molecular formula C16H22FIN4 and a molecular weight of 416.28 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111967870
Molecular FormulaC16H22FIN4
Molecular Weight416.28 g/mol
Exact Mass416.09
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCc1ccn(C)c1.I
InChIInChI=1S/C16H21FN4.HI/c1-18-16(20-11-14-7-9-21(2)12-14)19-8-6-13-4-3-5-15(17)10-13;/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyYTUZFIDEVRUCRG-UHFFFAOYSA-N
XLogP2.69
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111396108
1-(2-ethylbutyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111778895
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394873
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394918
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260298
1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111174152
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (CID 111967870) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1cccc(F)c1)NCc1ccn(C)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YTUZFIDEVRUCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4.HI/c1-18-16(20-11-14-7-9-21(2)12-14)19-8-6-13-4-3-5-15(17)10-13;/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 416.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111967870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).