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

C19H27FN2O3 — CID 155718485

IUPACmethyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
SMILESCC/C(C)=C(\N=C(\CNC(=O)OC(C)(C)C)OC)c1cccc(F)c1
InChIInChI=1S/C19H27FN2O3/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/h8-11H,7,12H2,1-6H3,(H,21,23)/b17-13-,22-16-
InChIKeyNMEXSMZMALJTEL-QYHPIHDJSA-N
MW350.43 g/mol
LogP4.54
Rot. Bonds5

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

methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate (PubChem CID 155718485) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
PubChem CID155718485
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Namemethyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
SMILESCC/C(C)=C(\N=C(\CNC(=O)OC(C)(C)C)OC)c1cccc(F)c1
InChIInChI=1S/C19H27FN2O3/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/h8-11H,7,12H2,1-6H3,(H,21,23)/b17-13-,22-16-
InChIKeyNMEXSMZMALJTEL-QYHPIHDJSA-N
XLogP4.54
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.54
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'}

Analyze methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate?
The IUPAC name of methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate (CID 155718485) is methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate.
What is the SMILES notation for methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate?
The canonical SMILES for methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate is CC/C(C)=C(\N=C(\CNC(=O)OC(C)(C)C)OC)c1cccc(F)c1.
What is the InChIKey of methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate?
The InChIKey is NMEXSMZMALJTEL-QYHPIHDJSA-N. The full InChI is InChI=1S/C19H27FN2O3/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/h8-11H,7,12H2,1-6H3,(H,21,23)/b17-13-,22-16-.
What are the key properties of methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate?
methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate has a molecular weight of 350.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate is sourced from PubChem (CID 155718485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).