3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C20H27FIN3O3 — CID 111419014

IUPAC3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N(C)CCOc1ccc(F)cc1.I
InChIInChI=1S/C20H26FN3O3.HI/c1-4-22-20(23-14-15-5-10-19(26-3)18(25)13-15)24(2)11-12-27-17-8-6-16(21)7-9-17;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H,22,23);1H
InChIKeyRJJHQZUBIPVIFR-UHFFFAOYSA-N
MW503.36 g/mol
LogP3.63
Rot. Bonds8

About 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111419014) has the molecular formula C20H27FIN3O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111419014
Molecular FormulaC20H27FIN3O3
Molecular Weight503.36 g/mol
Exact Mass503.11
IUPAC Name3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N(C)CCOc1ccc(F)cc1.I
InChIInChI=1S/C20H26FN3O3.HI/c1-4-22-20(23-14-15-5-10-19(26-3)18(25)13-15)24(2)11-12-27-17-8-6-16(21)7-9-17;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H,22,23);1H
InChIKeyRJJHQZUBIPVIFR-UHFFFAOYSA-N
XLogP3.63
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 53.63
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

3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111308092
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111273186
1-benzyl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 110950448
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111419554
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111368017
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111232439
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111306643
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
CID 111366897
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111274673
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111088266
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
CID 111287756

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111419014) is 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)N(C)CCOc1ccc(F)cc1.I.
What is the InChIKey of 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is RJJHQZUBIPVIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3.HI/c1-4-22-20(23-14-15-5-10-19(26-3)18(25)13-15)24(2)11-12-27-17-8-6-16(21)7-9-17;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 503.36 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111419014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).