dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate

C17H23NO4 — CID 168569068

IUPACdimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
SMILESCCc1cc(C)cc(CC)c1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C17H23NO4/c1-6-12-8-11(3)9-13(7-2)16(12)18-14(17(20)22-5)10-15(19)21-4/h8-10,18H,6-7H2,1-5H3/b14-10+
InChIKeyKNBDXRFXOFHRST-GXDHUFHOSA-N
MW305.37 g/mol
LogP2.76
Rot. Bonds6

About dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate

dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate (PubChem CID 168569068) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
PubChem CID168569068
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namedimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
SMILESCCc1cc(C)cc(CC)c1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C17H23NO4/c1-6-12-8-11(3)9-13(7-2)16(12)18-14(17(20)22-5)10-15(19)21-4/h8-10,18H,6-7H2,1-5H3/b14-10+
InChIKeyKNBDXRFXOFHRST-GXDHUFHOSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate
CID 168569669
dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate
CID 168570599
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-(ethylamino)but-2-enedioate
CID 20644419
dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate
CID 168569667
dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
CID 168570043
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate (CID 168569068) is dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate is CCc1cc(C)cc(CC)c1N/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate?
The InChIKey is KNBDXRFXOFHRST-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H23NO4/c1-6-12-8-11(3)9-13(7-2)16(12)18-14(17(20)22-5)10-15(19)21-4/h8-10,18H,6-7H2,1-5H3/b14-10+.
What are the key properties of dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate?
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate has a molecular weight of 305.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate is sourced from PubChem (CID 168569068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).