N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide

C23H25FN4O4 — CID 54542034

IUPACN'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
SMILESCOC(OC)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N)N2CCOCC2)on1
InChIInChI=1S/C23H25FN4O4/c1-29-23(30-2,17-8-9-18(19(24)14-17)16-6-4-3-5-7-16)20-15-21(32-27-20)26-22(25)28-10-12-31-13-11-28/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26)
InChIKeyZDWUYJGSIACEHI-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.25
Rot. Bonds6

About N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide

N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide (PubChem CID 54542034) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
PubChem CID54542034
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC NameN'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
SMILESCOC(OC)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N)N2CCOCC2)on1
InChIInChI=1S/C23H25FN4O4/c1-29-23(30-2,17-8-9-18(19(24)14-17)16-6-4-3-5-7-16)20-15-21(32-27-20)26-22(25)28-10-12-31-13-11-28/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26)
InChIKeyZDWUYJGSIACEHI-UHFFFAOYSA-N
XLogP3.25
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide?
The IUPAC name of N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide (CID 54542034) is N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide is COC(OC)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N)N2CCOCC2)on1.
What is the InChIKey of N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide?
The InChIKey is ZDWUYJGSIACEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-29-23(30-2,17-8-9-18(19(24)14-17)16-6-4-3-5-7-16)20-15-21(32-27-20)26-22(25)28-10-12-31-13-11-28/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26).
What are the key properties of N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide?
N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide has a molecular weight of 440.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide is sourced from PubChem (CID 54542034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).