1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide

C13H21FIN3O — CID 111794038

IUPAC1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1ccc(O)c(F)c1)NCC.I
InChIInChI=1S/C13H20FN3O.HI/c1-3-7-16-13(15-4-2)17-9-10-5-6-12(18)11(14)8-10;/h5-6,8,18H,3-4,7,9H2,1-2H3,(H2,15,16,17);1H
InChIKeyUQZXKIQJHAHLEQ-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.61
Rot. Bonds5

About 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide (PubChem CID 111794038) has the molecular formula C13H21FIN3O and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
PubChem CID111794038
Molecular FormulaC13H21FIN3O
Molecular Weight381.23 g/mol
Exact Mass381.07
IUPAC Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1ccc(O)c(F)c1)NCC.I
InChIInChI=1S/C13H20FN3O.HI/c1-3-7-16-13(15-4-2)17-9-10-5-6-12(18)11(14)8-10;/h5-6,8,18H,3-4,7,9H2,1-2H3,(H2,15,16,17);1H
InChIKeyUQZXKIQJHAHLEQ-UHFFFAOYSA-N
XLogP2.61
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.61
H-Bond Donors ≤ 53
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-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111790463
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111792169
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797905
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111132322
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794830
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790351
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979018
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111793545
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477657

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide (CID 111794038) is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N/Cc1ccc(O)c(F)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide?
The InChIKey is UQZXKIQJHAHLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O.HI/c1-3-7-16-13(15-4-2)17-9-10-5-6-12(18)11(14)8-10;/h5-6,8,18H,3-4,7,9H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide has a molecular weight of 381.23 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111794038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).