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

C25H27FN4O2 — CID 70083383

IUPACN'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide
SMILESCC(=Cc1cc(C/N=C(\N)N2CCOCC2)on1)Cc1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C25H27FN4O2/c1-18(13-19-7-8-23(24(26)15-19)20-5-3-2-4-6-20)14-21-16-22(32-29-21)17-28-25(27)30-9-11-31-12-10-30/h2-8,14-16H,9-13,17H2,1H3,(H2,27,28)
InChIKeyJCONALFVEBLKKP-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.27
Rot. Bonds6

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

N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide (PubChem CID 70083383) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide
PubChem CID70083383
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC NameN'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide
SMILESCC(=Cc1cc(C/N=C(\N)N2CCOCC2)on1)Cc1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C25H27FN4O2/c1-18(13-19-7-8-23(24(26)15-19)20-5-3-2-4-6-20)14-21-16-22(32-29-21)17-28-25(27)30-9-11-31-12-10-30/h2-8,14-16H,9-13,17H2,1H3,(H2,27,28)
InChIKeyJCONALFVEBLKKP-UHFFFAOYSA-N
XLogP4.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide (CID 70083383) is N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide is CC(=Cc1cc(C/N=C(\N)N2CCOCC2)on1)Cc1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide?
The InChIKey is JCONALFVEBLKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-18(13-19-7-8-23(24(26)15-19)20-5-3-2-4-6-20)14-21-16-22(32-29-21)17-28-25(27)30-9-11-31-12-10-30/h2-8,14-16H,9-13,17H2,1H3,(H2,27,28).
What are the key properties of N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide?
N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide has a molecular weight of 434.52 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide is sourced from PubChem (CID 70083383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).