diethyl (Z)-2-(4-methylanilino)but-2-enedioate

C15H19NO4 — CID 139219446

IUPACdiethyl (Z)-2-(4-methylanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(\Nc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO4/c1-4-19-14(17)10-13(15(18)20-5-2)16-12-8-6-11(3)7-9-12/h6-10,16H,4-5H2,1-3H3/b13-10-
InChIKeyWQFNZRQFMNCHRE-RAXLEYEMSA-N
MW277.32 g/mol
LogP2.42
Rot. Bonds6

About diethyl (Z)-2-(4-methylanilino)but-2-enedioate

diethyl (Z)-2-(4-methylanilino)but-2-enedioate (PubChem CID 139219446) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is diethyl (Z)-2-(4-methylanilino)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(4-methylanilino)but-2-enedioate
PubChem CID139219446
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namediethyl (Z)-2-(4-methylanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(\Nc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO4/c1-4-19-14(17)10-13(15(18)20-5-2)16-12-8-6-11(3)7-9-12/h6-10,16H,4-5H2,1-3H3/b13-10-
InChIKeyWQFNZRQFMNCHRE-RAXLEYEMSA-N
XLogP2.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.42
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

Ethyl 4-aminocinnamate
CID 736317
Oxanilic acid, 4-methyl-, ethyl ester
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6-methyl-4-(3-toluidino)-5,6-dihydro-2H-pyran-2-one
CID 5068075
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
3-chloro-5-ethoxy-4-[(4-methylphenyl)amino]furan-2(5H)-one
CID 16187989
3-chloro-5-isopropoxy-4-[(4-methylphenyl)amino]furan-2(5H)-one
CID 16193069
(4-Trifluoromethyl-phenylamino)-acetic acid ethyl ester
CID 302677
Diethyl 2-((p-tolylamino)methylene)malonate
CID 3851642
4-Anilinofuran-2(5H)-one
CID 89645
Ethyl 3-(4-(dimethylamino)phenyl)acrylate
CID 5376237
Ethyl 4-acetamido-alpha-cyanocinnamate
CID 245851
Methyl 2-methyl-2-[(4-methylphenyl)amino]propanoate
CID 60992031

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(4-methylanilino)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(4-methylanilino)but-2-enedioate (CID 139219446) is diethyl (Z)-2-(4-methylanilino)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(4-methylanilino)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(4-methylanilino)but-2-enedioate is CCOC(=O)/C=C(\Nc1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-(4-methylanilino)but-2-enedioate?
The InChIKey is WQFNZRQFMNCHRE-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-19-14(17)10-13(15(18)20-5-2)16-12-8-6-11(3)7-9-12/h6-10,16H,4-5H2,1-3H3/b13-10-.
What are the key properties of diethyl (Z)-2-(4-methylanilino)but-2-enedioate?
diethyl (Z)-2-(4-methylanilino)but-2-enedioate has a molecular weight of 277.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(4-methylanilino)but-2-enedioate is sourced from PubChem (CID 139219446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).