1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide

C17H20ClFIN3O3 — CID 111082642

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(O)COc2ccc(F)cc2)cc1Cl.I
InChIInChI=1S/C17H19ClFN3O3.HI/c1-24-16-7-4-12(8-15(16)18)22-17(20)21-9-13(23)10-25-14-5-2-11(19)3-6-14;/h2-8,13,23H,9-10H2,1H3,(H3,20,21,22);1H
InChIKeyJDKPHDHWIQZEHE-UHFFFAOYSA-N
MW495.72 g/mol
LogP3.27
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111082642) has the molecular formula C17H20ClFIN3O3 and a molecular weight of 495.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
PubChem CID111082642
Molecular FormulaC17H20ClFIN3O3
Molecular Weight495.72 g/mol
Exact Mass495.02
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(O)COc2ccc(F)cc2)cc1Cl.I
InChIInChI=1S/C17H19ClFN3O3.HI/c1-24-16-7-4-12(8-15(16)18)22-17(20)21-9-13(23)10-25-14-5-2-11(19)3-6-14;/h2-8,13,23H,9-10H2,1H3,(H3,20,21,22);1H
InChIKeyJDKPHDHWIQZEHE-UHFFFAOYSA-N
XLogP3.27
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.72
LogP ≤ 53.27
H-Bond Donors ≤ 53
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-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111082621
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082628
2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089345
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820299
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111028117
1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082553
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine
CID 111082657
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111097334

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide (CID 111082642) is 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC(O)COc2ccc(F)cc2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?
The InChIKey is JDKPHDHWIQZEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3.HI/c1-24-16-7-4-12(8-15(16)18)22-17(20)21-9-13(23)10-25-14-5-2-11(19)3-6-14;/h2-8,13,23H,9-10H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 495.72 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111082642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).