1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

C14H18FIN4O — CID 111964524

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1)NCc1ccon1.I
InChIInChI=1S/C14H17FN4O.HI/c1-16-14(18-10-13-7-9-20-19-13)17-8-6-11-2-4-12(15)5-3-11;/h2-5,7,9H,6,8,10H2,1H3,(H2,16,17,18);1H
InChIKeyLWJXLBMIUBRTAF-UHFFFAOYSA-N
MW404.23 g/mol
LogP2.34
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111964524) has the molecular formula C14H18FIN4O and a molecular weight of 404.23 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID111964524
Molecular FormulaC14H18FIN4O
Molecular Weight404.23 g/mol
Exact Mass404.05
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1)NCc1ccon1.I
InChIInChI=1S/C14H17FN4O.HI/c1-16-14(18-10-13-7-9-20-19-13)17-8-6-11-2-4-12(15)5-3-11;/h2-5,7,9H,6,8,10H2,1H3,(H2,16,17,18);1H
InChIKeyLWJXLBMIUBRTAF-UHFFFAOYSA-N
XLogP2.34
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 52.34
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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111965217
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
2-methyl-1-[(4-methylphenyl)methyl]-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964580
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111229663
1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111963898
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965358
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111832730
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964344
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (CID 111964524) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc(F)cc1)NCc1ccon1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is LWJXLBMIUBRTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O.HI/c1-16-14(18-10-13-7-9-20-19-13)17-8-6-11-2-4-12(15)5-3-11;/h2-5,7,9H,6,8,10H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 404.23 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111964524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).