1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

C15H20FIN4O — CID 111965040

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCCc1ccccc1F.I
InChIInChI=1S/C15H19FN4O.HI/c1-2-17-15(19-11-13-8-10-21-20-13)18-9-7-12-5-3-4-6-14(12)16;/h3-6,8,10H,2,7,9,11H2,1H3,(H2,17,18,19);1H
InChIKeySKZITCWDVVPMQN-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.73
Rot. Bonds6

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111965040) has the molecular formula C15H20FIN4O and a molecular weight of 418.25 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID111965040
Molecular FormulaC15H20FIN4O
Molecular Weight418.25 g/mol
Exact Mass418.07
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCCc1ccccc1F.I
InChIInChI=1S/C15H19FN4O.HI/c1-2-17-15(19-11-13-8-10-21-20-13)18-9-7-12-5-3-4-6-14(12)16;/h3-6,8,10H,2,7,9,11H2,1H3,(H2,17,18,19);1H
InChIKeySKZITCWDVVPMQN-UHFFFAOYSA-N
XLogP2.73
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
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

2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402737
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111361857
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111964977
1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964544
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964275
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111362133
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine
CID 111964181
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111361457
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361184
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193324

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (CID 111965040) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccon1)NCCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is SKZITCWDVVPMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O.HI/c1-2-17-15(19-11-13-8-10-21-20-13)18-9-7-12-5-3-4-6-14(12)16;/h3-6,8,10H,2,7,9,11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 418.25 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111965040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).