N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride

C22H24ClFN4O3 — CID 18693773

IUPACN'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride
SMILESCC(c1ccc(-c2ccc(O)cc2)c(F)c1)c1cc(/N=C(\N)N2CCOCC2)on1.Cl
InChIInChI=1S/C22H23FN4O3.ClH/c1-14(16-4-7-18(19(23)12-16)15-2-5-17(28)6-3-15)20-13-21(30-26-20)25-22(24)27-8-10-29-11-9-27;/h2-7,12-14,28H,8-11H2,1H3,(H2,24,25);1H
InChIKeyFQTDAXQAAWDGTP-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.04
Rot. Bonds4

About N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride

N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride (PubChem CID 18693773) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride
PubChem CID18693773
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC NameN'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride
SMILESCC(c1ccc(-c2ccc(O)cc2)c(F)c1)c1cc(/N=C(\N)N2CCOCC2)on1.Cl
InChIInChI=1S/C22H23FN4O3.ClH/c1-14(16-4-7-18(19(23)12-16)15-2-5-17(28)6-3-15)20-13-21(30-26-20)25-22(24)27-8-10-29-11-9-27;/h2-7,12-14,28H,8-11H2,1H3,(H2,24,25);1H
InChIKeyFQTDAXQAAWDGTP-UHFFFAOYSA-N
XLogP4.04
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride?
The IUPAC name of N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride (CID 18693773) is N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride?
The canonical SMILES for N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride is CC(c1ccc(-c2ccc(O)cc2)c(F)c1)c1cc(/N=C(\N)N2CCOCC2)on1.Cl.
What is the InChIKey of N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride?
The InChIKey is FQTDAXQAAWDGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3.ClH/c1-14(16-4-7-18(19(23)12-16)15-2-5-17(28)6-3-15)20-13-21(30-26-20)25-22(24)27-8-10-29-11-9-27;/h2-7,12-14,28H,8-11H2,1H3,(H2,24,25);1H.
What are the key properties of N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride?
N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride has a molecular weight of 446.91 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride is sourced from PubChem (CID 18693773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).