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

C14H23FIN3O2 — CID 111790463

IUPAC1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCCCOC.I
InChIInChI=1S/C14H22FN3O2.HI/c1-3-16-14(17-7-4-8-20-2)18-10-11-5-6-13(19)12(15)9-11;/h5-6,9,19H,3-4,7-8,10H2,1-2H3,(H2,16,17,18);1H
InChIKeyYAPNBTNTLFLGND-UHFFFAOYSA-N
MW411.26 g/mol
LogP2.24
Rot. Bonds7

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

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111790463) has the molecular formula C14H23FIN3O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID111790463
Molecular FormulaC14H23FIN3O2
Molecular Weight411.26 g/mol
Exact Mass411.08
IUPAC Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCCCOC.I
InChIInChI=1S/C14H22FN3O2.HI/c1-3-16-14(17-7-4-8-20-2)18-10-11-5-6-13(19)12(15)9-11;/h5-6,9,19H,3-4,7-8,10H2,1-2H3,(H2,16,17,18);1H
InChIKeyYAPNBTNTLFLGND-UHFFFAOYSA-N
XLogP2.24
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797905
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794038
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405489
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404306
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111826314
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111797691
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111833623
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111797692
1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111439325
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111792169
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (CID 111790463) is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(F)c1)NCCCOC.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is YAPNBTNTLFLGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2.HI/c1-3-16-14(17-7-4-8-20-2)18-10-11-5-6-13(19)12(15)9-11;/h5-6,9,19H,3-4,7-8,10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 411.26 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111790463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).