2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C15H25FIN3O — CID 111970238

IUPAC2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCCC(CN=C(N(C)C)N(C)C)Oc1cccc(F)c1.I
InChIInChI=1S/C15H24FN3O.HI/c1-6-13(11-17-15(18(2)3)19(4)5)20-14-9-7-8-12(16)10-14;/h7-10,13H,6,11H2,1-5H3;1H
InChIKeyJUUXRNINCKONPA-UHFFFAOYSA-N
MW409.29 g/mol
LogP3.08
Rot. Bonds5

About 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111970238) has the molecular formula C15H25FIN3O and a molecular weight of 409.29 g/mol. Its IUPAC name is 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111970238
Molecular FormulaC15H25FIN3O
Molecular Weight409.29 g/mol
Exact Mass409.10
IUPAC Name2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCCC(CN=C(N(C)C)N(C)C)Oc1cccc(F)c1.I
InChIInChI=1S/C15H24FN3O.HI/c1-6-13(11-17-15(18(2)3)19(4)5)20-14-9-7-8-12(16)10-14;/h7-10,13H,6,11H2,1-5H3;1H
InChIKeyJUUXRNINCKONPA-UHFFFAOYSA-N
XLogP3.08
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine
CID 97014177
2-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111970141
N'-[2-(3-fluorophenoxy)butyl]thiomorpholine-4-carboximidamide
CID 111970223
2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111970244
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475585
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-[2-(3-fluorophenoxy)butyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111970194
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644
2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043632

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111970238) is 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CCC(CN=C(N(C)C)N(C)C)Oc1cccc(F)c1.I.
What is the InChIKey of 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is JUUXRNINCKONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O.HI/c1-6-13(11-17-15(18(2)3)19(4)5)20-14-9-7-8-12(16)10-14;/h7-10,13H,6,11H2,1-5H3;1H.
What are the key properties of 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 409.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111970238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).