1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

C19H25FIN3O2 — CID 111797589

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCCc1cccc(F)c1.I
InChIInChI=1S/C19H24FN3O2.HI/c1-3-21-19(22-10-9-14-5-4-6-16(20)11-14)23-13-15-12-17(25-2)7-8-18(15)24;/h4-8,11-12,24H,3,9-10,13H2,1-2H3,(H2,21,22,23);1H
InChIKeyKLJPKRANNPQCFH-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.46
Rot. Bonds7

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111797589) has the molecular formula C19H25FIN3O2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111797589
Molecular FormulaC19H25FIN3O2
Molecular Weight473.33 g/mol
Exact Mass473.10
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCCc1cccc(F)c1.I
InChIInChI=1S/C19H24FN3O2.HI/c1-3-21-19(22-10-9-14-5-4-6-16(20)11-14)23-13-15-12-17(25-2)7-8-18(15)24;/h4-8,11-12,24H,3,9-10,13H2,1-2H3,(H2,21,22,23);1H
InChIKeyKLJPKRANNPQCFH-UHFFFAOYSA-N
XLogP3.46
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111395975
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111791041
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111793679
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965619
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111396151
1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111794617

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111797589) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)NCCc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KLJPKRANNPQCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2.HI/c1-3-21-19(22-10-9-14-5-4-6-16(20)11-14)23-13-15-12-17(25-2)7-8-18(15)24;/h4-8,11-12,24H,3,9-10,13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 473.33 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).