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

C21H29FIN3O3 — CID 111417508

IUPAC1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NCCCOc1ccccc1.I
InChIInChI=1S/C21H28FN3O3.HI/c1-2-23-21(24-13-6-14-27-19-7-4-3-5-8-19)25-15-18(26)16-28-20-11-9-17(22)10-12-20;/h3-5,7-12,18,26H,2,6,13-16H2,1H3,(H2,23,24,25);1H
InChIKeySBMOCAFHRVILDO-UHFFFAOYSA-N
MW517.38 g/mol
LogP3.21
Rot. Bonds11

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

1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111417508) has the molecular formula C21H29FIN3O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111417508
Molecular FormulaC21H29FIN3O3
Molecular Weight517.38 g/mol
Exact Mass517.12
IUPAC Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NCCCOc1ccccc1.I
InChIInChI=1S/C21H28FN3O3.HI/c1-2-23-21(24-13-6-14-27-19-7-4-3-5-8-19)25-15-18(26)16-28-20-11-9-17(22)10-12-20;/h3-5,7-12,18,26H,2,6,13-16H2,1H3,(H2,23,24,25);1H
InChIKeySBMOCAFHRVILDO-UHFFFAOYSA-N
XLogP3.21
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-phenylpropyl)guanidine;hydroiodide
CID 111200055
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110975748
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-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406334
1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
CID 111224510
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410457
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418798
1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-propylguanidine
CID 111226993

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111417508) is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)NCCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is SBMOCAFHRVILDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3.HI/c1-2-23-21(24-13-6-14-27-19-7-4-3-5-8-19)25-15-18(26)16-28-20-11-9-17(22)10-12-20;/h3-5,7-12,18,26H,2,6,13-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 517.38 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111417508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).