1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C17H22FIN4 — CID 109401952

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)NCc1ccccc1F.I
InChIInChI=1S/C17H21FN4.HI/c1-13-11-20-9-7-14(13)8-10-21-17(19-2)22-12-15-5-3-4-6-16(15)18;/h3-7,9,11H,8,10,12H2,1-2H3,(H2,19,21,22);1H
InChIKeyQOVONARUWPRRGH-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.05
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109401952) has the molecular formula C17H22FIN4 and a molecular weight of 428.29 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109401952
Molecular FormulaC17H22FIN4
Molecular Weight428.29 g/mol
Exact Mass428.09
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)NCc1ccccc1F.I
InChIInChI=1S/C17H21FN4.HI/c1-13-11-20-9-7-14(13)8-10-21-17(19-2)22-12-15-5-3-4-6-16(15)18;/h3-7,9,11H,8,10,12H2,1-2H3,(H2,19,21,22);1H
InChIKeyQOVONARUWPRRGH-UHFFFAOYSA-N
XLogP3.05
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.05
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-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402744
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402565
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111361148
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109431136
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111580588
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401854
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111265712
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517080
2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109406685
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404735

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109401952) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccncc1C)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is QOVONARUWPRRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4.HI/c1-13-11-20-9-7-14(13)8-10-21-17(19-2)22-12-15-5-3-4-6-16(15)18;/h3-7,9,11H,8,10,12H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 428.29 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109401952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).