1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide

C16H20FIN4O — CID 110030887

IUPAC1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CCc1coc(-c2ccc(F)cc2)n1)C1CC1.I
InChIInChI=1S/C16H19FN4O.HI/c1-21(14-6-7-14)16(18)19-9-8-13-10-22-15(20-13)11-2-4-12(17)5-3-11;/h2-5,10,14H,6-9H2,1H3,(H2,18,19);1H
InChIKeyPOUZJIONLIEMNO-UHFFFAOYSA-N
MW430.27 g/mol
LogP3.05
Rot. Bonds5

About 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide

1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide (PubChem CID 110030887) has the molecular formula C16H20FIN4O and a molecular weight of 430.27 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide
PubChem CID110030887
Molecular FormulaC16H20FIN4O
Molecular Weight430.27 g/mol
Exact Mass430.07
IUPAC Name1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CCc1coc(-c2ccc(F)cc2)n1)C1CC1.I
InChIInChI=1S/C16H19FN4O.HI/c1-21(14-6-7-14)16(18)19-9-8-13-10-22-15(20-13)11-2-4-12(17)5-3-11;/h2-5,10,14H,6-9H2,1H3,(H2,18,19);1H
InChIKeyPOUZJIONLIEMNO-UHFFFAOYSA-N
XLogP3.05
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 110030845
1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111095161
2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-prop-2-enylguanidine
CID 136678047
2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111097048
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N-methylazetidin-3-amine
CID 66188313
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154302
2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119552872
1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097097
1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111097100
(3R)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 95276186
2-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]amino]acetic acid
CID 60835152
2-[cyclopropyl-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetyl]amino]acetic acid
CID 119195424

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide (CID 110030887) is 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide is CN(/C(N)=N/CCc1coc(-c2ccc(F)cc2)n1)C1CC1.I.
What is the InChIKey of 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is POUZJIONLIEMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O.HI/c1-21(14-6-7-14)16(18)19-9-8-13-10-22-15(20-13)11-2-4-12(17)5-3-11;/h2-5,10,14H,6-9H2,1H3,(H2,18,19);1H.
What are the key properties of 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide?
1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 430.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110030887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).