1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

C23H33FIN3O3 — CID 111297520

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC(C)c1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C23H32FN3O3.HI/c1-5-25-23(26-15-20(28)17-8-11-19(24)12-9-17)27-16(4)18-10-13-21(29-6-2)22(14-18)30-7-3;/h8-14,16,20,28H,5-7,15H2,1-4H3,(H2,25,26,27);1H
InChIKeyVNJZSRODNUXOTJ-UHFFFAOYSA-N
MW545.44 g/mol
LogP4.59
Rot. Bonds10

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111297520) has the molecular formula C23H33FIN3O3 and a molecular weight of 545.44 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111297520
Molecular FormulaC23H33FIN3O3
Molecular Weight545.44 g/mol
Exact Mass545.16
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC(C)c1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C23H32FN3O3.HI/c1-5-25-23(26-15-20(28)17-8-11-19(24)12-9-17)27-16(4)18-10-13-21(29-6-2)22(14-18)30-7-3;/h8-14,16,20,28H,5-7,15H2,1-4H3,(H2,25,26,27);1H
InChIKeyVNJZSRODNUXOTJ-UHFFFAOYSA-N
XLogP4.59
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.59
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

1-[1-(2,4-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111981176
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 111297687
1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111363317
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514737
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514743
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111999372
3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111298171
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111297789
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111297654

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111297520) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(F)cc1)NC(C)c1ccc(OCC)c(OCC)c1.I.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is VNJZSRODNUXOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3.HI/c1-5-25-23(26-15-20(28)17-8-11-19(24)12-9-17)27-16(4)18-10-13-21(29-6-2)22(14-18)30-7-3;/h8-14,16,20,28H,5-7,15H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 545.44 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111297520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).