1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide

C15H25FIN3O2 — CID 111125537

IUPAC1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC(C)C.I
InChIInChI=1S/C15H24FN3O2.HI/c1-4-17-15(19-11(2)3)18-9-13(20)10-21-14-7-5-12(16)6-8-14;/h5-8,11,13,20H,4,9-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyIWAMZFNEIKKPMG-UHFFFAOYSA-N
MW425.29 g/mol
LogP2.15
Rot. Bonds7

About 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125537) has the molecular formula C15H25FIN3O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125537
Molecular FormulaC15H25FIN3O2
Molecular Weight425.29 g/mol
Exact Mass425.10
IUPAC Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC(C)C.I
InChIInChI=1S/C15H24FN3O2.HI/c1-4-17-15(19-11(2)3)18-9-13(20)10-21-14-7-5-12(16)6-8-14;/h5-8,11,13,20H,4,9-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyIWAMZFNEIKKPMG-UHFFFAOYSA-N
XLogP2.15
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 110997969
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417508
3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 111995063
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415199
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200055
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111990686
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992358
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111262830
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992314
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111262831
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386683
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993660

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide (CID 111125537) is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is IWAMZFNEIKKPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O2.HI/c1-4-17-15(19-11(2)3)18-9-13(20)10-21-14-7-5-12(16)6-8-14;/h5-8,11,13,20H,4,9-10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 425.29 g/mol, XLogP of 2.15, 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-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).