1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C19H25FIN3O — CID 111340878

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C19H24FN3O.HI/c1-14-12-15(8-9-17(14)20)13-23-19(21-2)22-11-10-16-6-4-5-7-18(16)24-3;/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyPJBDUWQVBKMQEZ-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.67
Rot. Bonds6

About 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111340878) has the molecular formula C19H25FIN3O and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111340878
Molecular FormulaC19H25FIN3O
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C19H24FN3O.HI/c1-14-12-15(8-9-17(14)20)13-23-19(21-2)22-11-10-16-6-4-5-7-18(16)24-3;/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyPJBDUWQVBKMQEZ-UHFFFAOYSA-N
XLogP3.67
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.67
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-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
CID 109406639
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216563
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111202085
1-[(3-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176370
1-[2-(4-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230762
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170811
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854125
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566802

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111340878) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is PJBDUWQVBKMQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.HI/c1-14-12-15(8-9-17(14)20)13-23-19(21-2)22-11-10-16-6-4-5-7-18(16)24-3;/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 457.33 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111340878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).