dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate

C16H19BrN2O5 — CID 168570212

IUPACdimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCOCC2)c(Br)c1)C(=O)OC
InChIInChI=1S/C16H19BrN2O5/c1-22-15(20)10-13(16(21)23-2)18-11-3-4-14(12(17)9-11)19-5-7-24-8-6-19/h3-4,9-10,18H,5-8H2,1-2H3/b13-10+
InChIKeyQNWXADJEDOGYRU-JLHYYAGUSA-N
MW399.24 g/mol
LogP1.93
Rot. Bonds5

About dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate

dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate (PubChem CID 168570212) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate
PubChem CID168570212
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Namedimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCOCC2)c(Br)c1)C(=O)OC
InChIInChI=1S/C16H19BrN2O5/c1-22-15(20)10-13(16(21)23-2)18-11-3-4-14(12(17)9-11)19-5-7-24-8-6-19/h3-4,9-10,18H,5-8H2,1-2H3/b13-10+
InChIKeyQNWXADJEDOGYRU-JLHYYAGUSA-N
XLogP1.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
N-(3-bromo-4-morpholin-4-ylphenyl)-2,2-dimethylpropanamide
CID 17220722
dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate
CID 168568591
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
2-bromo-N-(3-bromo-4-morpholin-4-ylphenyl)benzamide
CID 17220671
N-(3-bromo-4-morpholin-4-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 17220794
dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate
CID 168568994
N-(3-bromo-4-morpholin-4-ylphenyl)-2-(4-bromophenoxy)acetamide
CID 17220799
3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 168566561
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate
CID 168567355

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate (CID 168570212) is dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(N2CCOCC2)c(Br)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate?
The InChIKey is QNWXADJEDOGYRU-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-22-15(20)10-13(16(21)23-2)18-11-3-4-14(12(17)9-11)19-5-7-24-8-6-19/h3-4,9-10,18H,5-8H2,1-2H3/b13-10+.
What are the key properties of dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate?
dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate has a molecular weight of 399.24 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate is sourced from PubChem (CID 168570212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).