1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide

C13H21FIN3O — CID 110926794

IUPAC1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCOc1cccc(F)c1)NCC.I
InChIInChI=1S/C13H20FN3O.HI/c1-3-15-13(16-4-2)17-8-9-18-12-7-5-6-11(14)10-12;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16,17);1H
InChIKeyGYQNOJFVLPGHKE-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.40
Rot. Bonds6

About 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide

1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 110926794) has the molecular formula C13H21FIN3O and a molecular weight of 381.23 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
PubChem CID110926794
Molecular FormulaC13H21FIN3O
Molecular Weight381.23 g/mol
Exact Mass381.07
IUPAC Name1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCOc1cccc(F)c1)NCC.I
InChIInChI=1S/C13H20FN3O.HI/c1-3-15-13(16-4-2)17-8-9-18-12-7-5-6-11(14)10-12;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16,17);1H
InChIKeyGYQNOJFVLPGHKE-UHFFFAOYSA-N
XLogP2.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925495
2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111151555
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017376
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 110952618
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109387425
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712670
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643522
3-[2-[[ethylamino-[2-(3-fluorophenoxy)ethylamino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111669286
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522782

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide (CID 110926794) is 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide is CCNC(=NCCOc1cccc(F)c1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is GYQNOJFVLPGHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O.HI/c1-3-15-13(16-4-2)17-8-9-18-12-7-5-6-11(14)10-12;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide?
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 381.23 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110926794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).