1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide

C22H31FIN3O3 — CID 111382468

IUPAC1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC(C)c1ccc(OC)c(F)c1.I
InChIInChI=1S/C22H30FN3O3.HI/c1-4-24-22(26-16(2)18-10-11-21(28-3)20(23)12-18)25-13-19(27)15-29-14-17-8-6-5-7-9-17;/h5-12,16,19,27H,4,13-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyGWXUHJQDRLOBFN-UHFFFAOYSA-N
MW531.41 g/mol
LogP3.65
Rot. Bonds10

About 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide

1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide (PubChem CID 111382468) has the molecular formula C22H31FIN3O3 and a molecular weight of 531.41 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
PubChem CID111382468
Molecular FormulaC22H31FIN3O3
Molecular Weight531.41 g/mol
Exact Mass531.14
IUPAC Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC(C)c1ccc(OC)c(F)c1.I
InChIInChI=1S/C22H30FN3O3.HI/c1-4-24-22(26-16(2)18-10-11-21(28-3)20(23)12-18)25-13-19(27)15-29-14-17-8-6-5-7-9-17;/h5-12,16,19,27H,4,13-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyGWXUHJQDRLOBFN-UHFFFAOYSA-N
XLogP3.65
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 53.65
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-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111382476
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000790
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111382518
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111378186
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111378187
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111321783
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 110964785
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-naphthalen-2-ylethyl)guanidine
CID 111321784
N-[2-[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111382462
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111378337
N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111382458
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide (CID 111382468) is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)COCc1ccccc1)NC(C)c1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide?
The InChIKey is GWXUHJQDRLOBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3.HI/c1-4-24-22(26-16(2)18-10-11-21(28-3)20(23)12-18)25-13-19(27)15-29-14-17-8-6-5-7-9-17;/h5-12,16,19,27H,4,13-15H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide?
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide has a molecular weight of 531.41 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111382468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).