1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide

C18H23FIN3O3 — CID 111820299

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(C)Oc2ccc(F)cc2)cc1OC.I
InChIInChI=1S/C18H22FN3O3.HI/c1-12(25-15-7-4-13(19)5-8-15)11-21-18(20)22-14-6-9-16(23-2)17(10-14)24-3;/h4-10,12H,11H2,1-3H3,(H3,20,21,22);1H
InChIKeyHKKJAHPRKRDTNN-UHFFFAOYSA-N
MW475.30 g/mol
LogP3.65
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide (PubChem CID 111820299) has the molecular formula C18H23FIN3O3 and a molecular weight of 475.30 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
PubChem CID111820299
Molecular FormulaC18H23FIN3O3
Molecular Weight475.30 g/mol
Exact Mass475.08
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(C)Oc2ccc(F)cc2)cc1OC.I
InChIInChI=1S/C18H22FN3O3.HI/c1-12(25-15-7-4-13(19)5-8-15)11-21-18(20)22-14-6-9-16(23-2)17(10-14)24-3;/h4-10,12H,11H2,1-3H3,(H3,20,21,22);1H
InChIKeyHKKJAHPRKRDTNN-UHFFFAOYSA-N
XLogP3.65
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111820308
2-[2-(4-fluorophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111820314
1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111082621
1-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111820760
2-[2-(3-fluorophenoxy)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111820519
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111097462
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082642
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
2-[2-(2-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111821479
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide (CID 111820299) is 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC(C)Oc2ccc(F)cc2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
The InChIKey is HKKJAHPRKRDTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3.HI/c1-12(25-15-7-4-13(19)5-8-15)11-21-18(20)22-14-6-9-16(23-2)17(10-14)24-3;/h4-10,12H,11H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 475.30 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111820299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).