N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one

C21H30FN3O2 — CID 142225127

IUPACN'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one
SMILESCC/C=C(/F)C/N=C(\C)N.CC1N=C(c2ccccc2)C(C(C)C)OC1=O
InChIInChI=1S/C14H17NO2.C7H13FN2/c1-9(2)13-12(11-7-5-4-6-8-11)15-10(3)14(16)17-13;1-3-4-7(8)5-10-6(2)9/h4-10,13H,1-3H3;4H,3,5H2,1-2H3,(H2,9,10)/b;7-4+
InChIKeyCWTMSTHEAKCYKC-DNLQIICGSA-N
MW375.49 g/mol
LogP4.07
Rot. Bonds5

About N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one

N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one (PubChem CID 142225127) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one.

Molecular Properties

Compound NameN'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one
PubChem CID142225127
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC NameN'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one
SMILESCC/C=C(/F)C/N=C(\C)N.CC1N=C(c2ccccc2)C(C(C)C)OC1=O
InChIInChI=1S/C14H17NO2.C7H13FN2/c1-9(2)13-12(11-7-5-4-6-8-11)15-10(3)14(16)17-13;1-3-4-7(8)5-10-6(2)9/h4-10,13H,1-3H3;4H,3,5H2,1-2H3,(H2,9,10)/b;7-4+
InChIKeyCWTMSTHEAKCYKC-DNLQIICGSA-N
XLogP4.07
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.07
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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Related Compounds

(2S)-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one
CID 11042179
N'-[(E)-2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
CID 60037125
N'-[(Z)-2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
CID 69699038
(E)-4-fluoro-7-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]hept-4-enimidamide
CID 69699304
(Z)-4-fluoro-7-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]hept-4-enimidamide
CID 69699308
N'-[(Z)-2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propyl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
CID 69954364
Propan-2-yl 2-amino-6-(4-fluorophenyl)-4-propan-2-yl-4,5-dihydropyrimidine-5-carboxylate
CID 91248194
N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
CID 91594424
N'-[(E)-2-fluoro-5-[(3S,6R)-2-hydroxy-3-methyl-5-phenyl-6-propan-2-yl-2,6-dihydro-1,4-oxazin-3-yl]pent-2-enyl]ethanimidamide
CID 142125239
(3-methyl-1-methylimino-1-phenylbutan-2-yl) (E)-5-(1-aminoethylideneamino)-4-fluoropent-3-enoate
CID 142125254
(3S,6R)-6-Isopropyl-3-methyl-5-phenyl-3,6-dihydro-2H-1,4-oxazin-2-one
CID 10911404
5-Methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one
CID 22236664

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one?
The IUPAC name of N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one (CID 142225127) is N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one.
What is the SMILES notation for N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one?
The canonical SMILES for N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one is CC/C=C(/F)C/N=C(\C)N.CC1N=C(c2ccccc2)C(C(C)C)OC1=O.
What is the InChIKey of N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one?
The InChIKey is CWTMSTHEAKCYKC-DNLQIICGSA-N. The full InChI is InChI=1S/C14H17NO2.C7H13FN2/c1-9(2)13-12(11-7-5-4-6-8-11)15-10(3)14(16)17-13;1-3-4-7(8)5-10-6(2)9/h4-10,13H,1-3H3;4H,3,5H2,1-2H3,(H2,9,10)/b;7-4+.
What are the key properties of N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one?
N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one has a molecular weight of 375.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one is sourced from PubChem (CID 142225127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).