dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate

C18H24N2O7 — CID 168568591

IUPACdimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(OC)c(N2CCOCC2)cc1OC)C(=O)OC
InChIInChI=1S/C18H24N2O7/c1-23-15-11-14(20-5-7-27-8-6-20)16(24-2)9-12(15)19-13(18(22)26-4)10-17(21)25-3/h9-11,19H,5-8H2,1-4H3/b13-10+
InChIKeyRWQNGBWHQMEMNW-JLHYYAGUSA-N
MW380.40 g/mol
LogP1.18
Rot. Bonds7

About dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate

dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate (PubChem CID 168568591) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate
PubChem CID168568591
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Namedimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(OC)c(N2CCOCC2)cc1OC)C(=O)OC
InChIInChI=1S/C18H24N2O7/c1-23-15-11-14(20-5-7-27-8-6-20)16(24-2)9-12(15)19-13(18(22)26-4)10-17(21)25-3/h9-11,19H,5-8H2,1-4H3/b13-10+
InChIKeyRWQNGBWHQMEMNW-JLHYYAGUSA-N
XLogP1.18
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate
CID 168570212
dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate
CID 168568994
3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 168566561
(5-bromo-2-methoxy-4-morpholin-4-ylphenyl)carbamic acid
CID 139510840
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate
CID 168570424
(E)-3-(2,5-dimethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 170877800
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methoxy-4-methylbenzamide
CID 26690586
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
3,4-dimethoxy-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 4521937
2-chloro-N-(4,5-dimethoxy-2-morpholin-4-ylphenyl)pyridine-3-carboxamide
CID 25247132
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate (CID 168568591) is dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(OC)c(N2CCOCC2)cc1OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate?
The InChIKey is RWQNGBWHQMEMNW-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-23-15-11-14(20-5-7-27-8-6-20)16(24-2)9-12(15)19-13(18(22)26-4)10-17(21)25-3/h9-11,19H,5-8H2,1-4H3/b13-10+.
What are the key properties of dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate?
dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate has a molecular weight of 380.40 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate is sourced from PubChem (CID 168568591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).