1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C19H22FIN4O — CID 111498691

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1cc(C#N)ccc1F.I
InChIInChI=1S/C19H21FN4O.HI/c1-22-19(23-10-9-15-5-3-4-6-18(15)25-2)24-13-16-11-14(12-21)7-8-17(16)20;/h3-8,11H,9-10,13H2,1-2H3,(H2,22,23,24);1H
InChIKeyADOFFVNXCVQFGU-UHFFFAOYSA-N
MW468.31 g/mol
LogP3.23
Rot. Bonds6

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111498691) has the molecular formula C19H22FIN4O and a molecular weight of 468.31 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111498691
Molecular FormulaC19H22FIN4O
Molecular Weight468.31 g/mol
Exact Mass468.08
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1cc(C#N)ccc1F.I
InChIInChI=1S/C19H21FN4O.HI/c1-22-19(23-10-9-15-5-3-4-6-18(15)25-2)24-13-16-11-14(12-21)7-8-17(16)20;/h3-8,11H,9-10,13H2,1-2H3,(H2,22,23,24);1H
InChIKeyADOFFVNXCVQFGU-UHFFFAOYSA-N
XLogP3.23
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111521588
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111498868
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340878
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498433
1-[(4-cyanophenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361790
1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566802
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111498487
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111498691) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCc1cc(C#N)ccc1F.I.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ADOFFVNXCVQFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O.HI/c1-22-19(23-10-9-15-5-3-4-6-18(15)25-2)24-13-16-11-14(12-21)7-8-17(16)20;/h3-8,11H,9-10,13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 468.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111498691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).