1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C19H25FIN3O2 — CID 111276756

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H24FN3O2.HI/c1-14-4-7-16(8-5-14)25-11-10-22-19(21-2)23-13-15-6-9-18(24-3)17(20)12-15;/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyZSTJIABPXRMNRQ-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.50
Rot. Bonds7

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

1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111276756) has the molecular formula C19H25FIN3O2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111276756
Molecular FormulaC19H25FIN3O2
Molecular Weight473.33 g/mol
Exact Mass473.10
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H24FN3O2.HI/c1-14-4-7-16(8-5-14)25-11-10-22-19(21-2)23-13-15-6-9-18(24-3)17(20)12-15;/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyZSTJIABPXRMNRQ-UHFFFAOYSA-N
XLogP3.50
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783175
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004640
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418884
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111833330
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377997
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111276756) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is ZSTJIABPXRMNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2.HI/c1-14-4-7-16(8-5-14)25-11-10-22-19(21-2)23-13-15-6-9-18(24-3)17(20)12-15;/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 473.33 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111276756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).