dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate

C16H22N2O4 — CID 168568822

IUPACdimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(CCN(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H22N2O4/c1-18(2)10-9-12-5-7-13(8-6-12)17-14(16(20)22-4)11-15(19)21-3/h5-8,11,17H,9-10H2,1-4H3/b14-11+
InChIKeyLLCQGORQBJHQEX-SDNWHVSQSA-N
MW306.36 g/mol
LogP1.43
Rot. Bonds7

About dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate (PubChem CID 168568822) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
PubChem CID168568822
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namedimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(CCN(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H22N2O4/c1-18(2)10-9-12-5-7-13(8-6-12)17-14(16(20)22-4)11-15(19)21-3/h5-8,11,17H,9-10H2,1-4H3/b14-11+
InChIKeyLLCQGORQBJHQEX-SDNWHVSQSA-N
XLogP1.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate
CID 168566316
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate
CID 168566177
[4-[2-(dimethylamino)ethyl]phenyl]urea
CID 150231962
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
CID 168569517
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
CID 168568312

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate (CID 168568822) is dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(CCN(C)C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate?
The InChIKey is LLCQGORQBJHQEX-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-18(2)10-9-12-5-7-13(8-6-12)17-14(16(20)22-4)11-15(19)21-3/h5-8,11,17H,9-10H2,1-4H3/b14-11+.
What are the key properties of dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate has a molecular weight of 306.36 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate is sourced from PubChem (CID 168568822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).