methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate

C21H31FN2O — CID 143824001

IUPACmethyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate
SMILESC=C(/N=C(OC)/C(N)=C(/C)CC(CCC)CCC)c1ccccc1F
InChIInChI=1S/C21H31FN2O/c1-6-10-17(11-7-2)14-15(3)20(23)21(25-5)24-16(4)18-12-8-9-13-19(18)22/h8-9,12-13,17H,4,6-7,10-11,14,23H2,1-3,5H3/b20-15+,24-21-
InChIKeySLXJYBLRCLNUQC-PMZHHLCNSA-N
MW346.49 g/mol
LogP5.68
Rot. Bonds9

About methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate

methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate (PubChem CID 143824001) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate.

Molecular Properties

Compound Namemethyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate
PubChem CID143824001
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Namemethyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate
SMILESC=C(/N=C(OC)/C(N)=C(/C)CC(CCC)CCC)c1ccccc1F
InChIInChI=1S/C21H31FN2O/c1-6-10-17(11-7-2)14-15(3)20(23)21(25-5)24-16(4)18-12-8-9-13-19(18)22/h8-9,12-13,17H,4,6-7,10-11,14,23H2,1-3,5H3/b20-15+,24-21-
InChIKeySLXJYBLRCLNUQC-PMZHHLCNSA-N
XLogP5.68
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate
CID 143823979
2-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-6-ethoxy-4-methylcyclohexen-1-amine
CID 155049238
methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate
CID 155718546
methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate
CID 155718624
[4-(3-fluorophenyl)-6H-1,3-oxazin-2-yl]methanamine
CID 155718667
(1S)-1-[4-(3-fluorophenyl)-6H-1,3-oxazin-2-yl]ethanamine
CID 163490539
(Z)-2-(4,5-dihydro-1,3-oxazol-2-yl)-1-(4-fluorophenyl)ethenamine
CID 15421797
(Z)-1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenamine
CID 101241172
(Z)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethenamine
CID 13326607
(Z)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-(3-methylphenyl)ethenamine
CID 101024184
2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenamine
CID 139716124
1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one
CID 143824000

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate?
The IUPAC name of methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate (CID 143824001) is methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate.
What is the SMILES notation for methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate?
The canonical SMILES for methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate is C=C(/N=C(OC)/C(N)=C(/C)CC(CCC)CCC)c1ccccc1F.
What is the InChIKey of methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate?
The InChIKey is SLXJYBLRCLNUQC-PMZHHLCNSA-N. The full InChI is InChI=1S/C21H31FN2O/c1-6-10-17(11-7-2)14-15(3)20(23)21(25-5)24-16(4)18-12-8-9-13-19(18)22/h8-9,12-13,17H,4,6-7,10-11,14,23H2,1-3,5H3/b20-15+,24-21-.
What are the key properties of methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate?
methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate has a molecular weight of 346.49 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate is sourced from PubChem (CID 143824001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).