ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate

C21H33FN2O3 — CID 155718484

IUPACethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
SMILESCC.CC/C(C)=C(\N=C(\CNC(=O)OC(C)(C)C)OC)c1cccc(F)c1
InChIInChI=1S/C19H27FN2O3.C2H6/c1-7-13(2)17(14-9-8-10-15(20)11-14)22-16(24-6)12-21-18(23)25-19(3,4)5;1-2/h8-11H,7,12H2,1-6H3,(H,21,23);1-2H3/b17-13-,22-16-;
InChIKeyCRIQQUVBURCAHU-JLSSQUAPSA-N
MW380.50 g/mol
LogP5.56
Rot. Bonds5

About ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate

ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate (PubChem CID 155718484) has the molecular formula C21H33FN2O3 and a molecular weight of 380.50 g/mol. Its IUPAC name is ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate.

Molecular Properties

Compound Nameethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
PubChem CID155718484
Molecular FormulaC21H33FN2O3
Molecular Weight380.50 g/mol
Exact Mass380.25
IUPAC Nameethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
SMILESCC.CC/C(C)=C(\N=C(\CNC(=O)OC(C)(C)C)OC)c1cccc(F)c1
InChIInChI=1S/C19H27FN2O3.C2H6/c1-7-13(2)17(14-9-8-10-15(20)11-14)22-16(24-6)12-21-18(23)25-19(3,4)5;1-2/h8-11H,7,12H2,1-6H3,(H,21,23);1-2H3/b17-13-,22-16-;
InChIKeyCRIQQUVBURCAHU-JLSSQUAPSA-N
XLogP5.56
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 55.56
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 ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate?
The IUPAC name of ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate (CID 155718484) is ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate.
What is the SMILES notation for ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate?
The canonical SMILES for ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate is CC.CC/C(C)=C(\N=C(\CNC(=O)OC(C)(C)C)OC)c1cccc(F)c1.
What is the InChIKey of ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate?
The InChIKey is CRIQQUVBURCAHU-JLSSQUAPSA-N. The full InChI is InChI=1S/C19H27FN2O3.C2H6/c1-7-13(2)17(14-9-8-10-15(20)11-14)22-16(24-6)12-21-18(23)25-19(3,4)5;1-2/h8-11H,7,12H2,1-6H3,(H,21,23);1-2H3/b17-13-,22-16-;.
What are the key properties of ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate?
ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate has a molecular weight of 380.50 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate is sourced from PubChem (CID 155718484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).