1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

C21H28F2IN3O3 — CID 111989752

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C21H27F2N3O3.HI/c1-4-24-21(25-10-9-14-11-16(22)6-7-17(14)23)26-13-18(27)15-5-8-19(28-2)20(12-15)29-3;/h5-8,11-12,18,27H,4,9-10,13H2,1-3H3,(H2,24,25,26);1H
InChIKeyFVUOHIIADAXHCK-UHFFFAOYSA-N
MW535.37 g/mol
LogP3.43
Rot. Bonds9

About 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111989752) has the molecular formula C21H28F2IN3O3 and a molecular weight of 535.37 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
PubChem CID111989752
Molecular FormulaC21H28F2IN3O3
Molecular Weight535.37 g/mol
Exact Mass535.11
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C21H27F2N3O3.HI/c1-4-24-21(25-10-9-14-11-16(22)6-7-17(14)23)26-13-18(27)15-5-8-19(28-2)20(12-15)29-3;/h5-8,11-12,18,27H,4,9-10,13H2,1-3H3,(H2,24,25,26);1H
InChIKeyFVUOHIIADAXHCK-UHFFFAOYSA-N
XLogP3.43
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.37
LogP ≤ 53.43
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

2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111757330
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111989482
1-[1-(2,4-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111981176
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111757302
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111997653
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389344
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766034
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111757289
2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111903530
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111545433
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339021
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111395656

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (CID 111989752) is 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)NCCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is FVUOHIIADAXHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3.HI/c1-4-24-21(25-10-9-14-11-16(22)6-7-17(14)23)26-13-18(27)15-5-8-19(28-2)20(12-15)29-3;/h5-8,11-12,18,27H,4,9-10,13H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 535.37 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111989752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).