ethyl (E)-4-(2,6-diethylanilino)but-2-enoate

C16H23NO2 — CID 80547769

IUPACethyl (E)-4-(2,6-diethylanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1c(CC)cccc1CC
InChIInChI=1S/C16H23NO2/c1-4-13-9-7-10-14(5-2)16(13)17-12-8-11-15(18)19-6-3/h7-11,17H,4-6,12H2,1-3H3/b11-8+
InChIKeyUMWSERUSTDCILC-DHZHZOJOSA-N
MW261.37 g/mol
LogP3.34
Rot. Bonds7

About ethyl (E)-4-(2,6-diethylanilino)but-2-enoate

ethyl (E)-4-(2,6-diethylanilino)but-2-enoate (PubChem CID 80547769) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl (E)-4-(2,6-diethylanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,6-diethylanilino)but-2-enoate
PubChem CID80547769
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl (E)-4-(2,6-diethylanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1c(CC)cccc1CC
InChIInChI=1S/C16H23NO2/c1-4-13-9-7-10-14(5-2)16(13)17-12-8-11-15(18)19-6-3/h7-11,17H,4-6,12H2,1-3H3/b11-8+
InChIKeyUMWSERUSTDCILC-DHZHZOJOSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate
CID 80548223
ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate
CID 107467558
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
CID 115377623
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624
ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate
CID 67954355
ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 75421839
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2,6-diethylanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2,6-diethylanilino)but-2-enoate (CID 80547769) is ethyl (E)-4-(2,6-diethylanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,6-diethylanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,6-diethylanilino)but-2-enoate is CCOC(=O)/C=C/CNc1c(CC)cccc1CC.
What is the InChIKey of ethyl (E)-4-(2,6-diethylanilino)but-2-enoate?
The InChIKey is UMWSERUSTDCILC-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-13-9-7-10-14(5-2)16(13)17-12-8-11-15(18)19-6-3/h7-11,17H,4-6,12H2,1-3H3/b11-8+.
What are the key properties of ethyl (E)-4-(2,6-diethylanilino)but-2-enoate?
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate has a molecular weight of 261.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2,6-diethylanilino)but-2-enoate is sourced from PubChem (CID 80547769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).