1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide

C21H29FIN3O2 — CID 111200055

IUPAC1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NCCCc1ccccc1.I
InChIInChI=1S/C21H28FN3O2.HI/c1-2-23-21(24-14-6-9-17-7-4-3-5-8-17)25-15-19(26)16-27-20-12-10-18(22)11-13-20;/h3-5,7-8,10-13,19,26H,2,6,9,14-16H2,1H3,(H2,23,24,25);1H
InChIKeyISDNWNHJVKMLQG-UHFFFAOYSA-N
MW501.38 g/mol
LogP3.37
Rot. Bonds10

About 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide

1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111200055) has the molecular formula C21H29FIN3O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111200055
Molecular FormulaC21H29FIN3O2
Molecular Weight501.38 g/mol
Exact Mass501.13
IUPAC Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NCCCc1ccccc1.I
InChIInChI=1S/C21H28FN3O2.HI/c1-2-23-21(24-14-6-9-17-7-4-3-5-8-17)25-15-19(26)16-27-20-12-10-18(22)11-13-20;/h3-5,7-8,10-13,19,26H,2,6,9,14-16H2,1H3,(H2,23,24,25);1H
InChIKeyISDNWNHJVKMLQG-UHFFFAOYSA-N
XLogP3.37
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 53.37
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-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417508
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386683
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351714
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415199
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136014
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111985760
1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110975748
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine
CID 111226993
1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111238693
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111990686

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111200055) is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)NCCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is ISDNWNHJVKMLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2.HI/c1-2-23-21(24-14-6-9-17-7-4-3-5-8-17)25-15-19(26)16-27-20-12-10-18(22)11-13-20;/h3-5,7-8,10-13,19,26H,2,6,9,14-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 501.38 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111200055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).