methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate

C21H28FN3O2 — CID 155718433

IUPACmethyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate
SMILESC=C(/N=C(\OC)C(C)NC(=O)/C(C)=C/C(=N/C)C(C)C)c1cccc(F)c1
InChIInChI=1S/C21H28FN3O2/c1-13(2)19(23-6)11-14(3)20(26)24-16(5)21(27-7)25-15(4)17-9-8-10-18(22)12-17/h8-13,16H,4H2,1-3,5-7H3,(H,24,26)/b14-11+,23-19-,25-21-
InChIKeyDTRYAHZZUPSNLK-PLNJTBCJSA-N
MW373.47 g/mol
LogP4.02
Rot. Bonds7

About methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate

methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate (PubChem CID 155718433) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate
PubChem CID155718433
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Namemethyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate
SMILESC=C(/N=C(\OC)C(C)NC(=O)/C(C)=C/C(=N/C)C(C)C)c1cccc(F)c1
InChIInChI=1S/C21H28FN3O2/c1-13(2)19(23-6)11-14(3)20(26)24-16(5)21(27-7)25-15(4)17-9-8-10-18(22)12-17/h8-13,16H,4H2,1-3,5-7H3,(H,24,26)/b14-11+,23-19-,25-21-
InChIKeyDTRYAHZZUPSNLK-PLNJTBCJSA-N
XLogP4.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.02
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate with MolForge

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Related Compounds

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CID 42161901
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CID 131647029
N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide
CID 90725551
5-but-2-enylidene-6-butylidene-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 91074216
(3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one
CID 142074811
4-[[(4Z)-3-[1-(3-fluoro-5-methylphenyl)ethenylimino]hexa-1,4-dien-2-yl]amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one
CID 142917016
(5Z,6Z)-5-[(Z)-but-2-enylidene]-6-butylidene-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 144044942
2-[(Z)-3-amino-3-cyclopentylprop-2-enimidoyl]-3-fluoro-N-(2-methoxypropyl)benzamide
CID 145217724
methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate
CID 155280841
methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate
CID 155718407
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 155718441
formaldehyde;methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate
CID 155718479

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate?
The IUPAC name of methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate (CID 155718433) is methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate.
What is the SMILES notation for methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate?
The canonical SMILES for methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate is C=C(/N=C(\OC)C(C)NC(=O)/C(C)=C/C(=N/C)C(C)C)c1cccc(F)c1.
What is the InChIKey of methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate?
The InChIKey is DTRYAHZZUPSNLK-PLNJTBCJSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-13(2)19(23-6)11-14(3)20(26)24-16(5)21(27-7)25-15(4)17-9-8-10-18(22)12-17/h8-13,16H,4H2,1-3,5-7H3,(H,24,26)/b14-11+,23-19-,25-21-.
What are the key properties of methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate?
methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate has a molecular weight of 373.47 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate is sourced from PubChem (CID 155718433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).