ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate

C12H16F2N4O2 — CID 178059124

IUPACethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate
SMILESCCOC(=O)/C(=C(/C)N)N(N)c1cc(F)c(F)cc1N
InChIInChI=1S/C12H16F2N4O2/c1-3-20-12(19)11(6(2)15)18(17)10-5-8(14)7(13)4-9(10)16/h4-5H,3,15-17H2,1-2H3/b11-6+
InChIKeyJWJPGBPACPRJAJ-IZZDOVSWSA-N
MW286.28 g/mol
LogP0.98
Rot. Bonds4

About ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate

ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate (PubChem CID 178059124) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate
PubChem CID178059124
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Nameethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate
SMILESCCOC(=O)/C(=C(/C)N)N(N)c1cc(F)c(F)cc1N
InChIInChI=1S/C12H16F2N4O2/c1-3-20-12(19)11(6(2)15)18(17)10-5-8(14)7(13)4-9(10)16/h4-5H,3,15-17H2,1-2H3/b11-6+
InChIKeyJWJPGBPACPRJAJ-IZZDOVSWSA-N
XLogP0.98
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate
CID 178058778
ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate
CID 178059044
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate
CID 58288185
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 141372335
2-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)acetamide
CID 63592682
ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 154171081
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
ethyl 3-fluoro-2-(2-fluorophenyl)prop-2-enoate
CID 144859412
ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate
CID 63425785
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate (CID 178059124) is ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate is CCOC(=O)/C(=C(/C)N)N(N)c1cc(F)c(F)cc1N.
What is the InChIKey of ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate?
The InChIKey is JWJPGBPACPRJAJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-3-20-12(19)11(6(2)15)18(17)10-5-8(14)7(13)4-9(10)16/h4-5H,3,15-17H2,1-2H3/b11-6+.
What are the key properties of ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate?
ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate has a molecular weight of 286.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate is sourced from PubChem (CID 178059124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).