3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid

C17H20N2O7 — CID 168566561

IUPAC3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
SMILESCOC(=O)/C=C(/Nc1cccc(C(=O)O)c1N1CCOCC1)C(=O)OC
InChIInChI=1S/C17H20N2O7/c1-24-14(20)10-13(17(23)25-2)18-12-5-3-4-11(16(21)22)15(12)19-6-8-26-9-7-19/h3-5,10,18H,6-9H2,1-2H3,(H,21,22)/b13-10+
InChIKeyLJVBOZYEYHNONT-JLHYYAGUSA-N
MW364.35 g/mol
LogP0.86
Rot. Bonds6

About 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid

3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid (PubChem CID 168566561) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
PubChem CID168566561
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
SMILESCOC(=O)/C=C(/Nc1cccc(C(=O)O)c1N1CCOCC1)C(=O)OC
InChIInChI=1S/C17H20N2O7/c1-24-14(20)10-13(17(23)25-2)18-12-5-3-4-11(16(21)22)15(12)19-6-8-26-9-7-19/h3-5,10,18H,6-9H2,1-2H3,(H,21,22)/b13-10+
InChIKeyLJVBOZYEYHNONT-JLHYYAGUSA-N
XLogP0.86
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid with MolForge

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Related Compounds

dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate
CID 168568994
dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
CID 168567982
dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate
CID 168568591
dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate
CID 168568407
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate
CID 168570212
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid (CID 168566561) is 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid is COC(=O)/C=C(/Nc1cccc(C(=O)O)c1N1CCOCC1)C(=O)OC.
What is the InChIKey of 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid?
The InChIKey is LJVBOZYEYHNONT-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-24-14(20)10-13(17(23)25-2)18-12-5-3-4-11(16(21)22)15(12)19-6-8-26-9-7-19/h3-5,10,18H,6-9H2,1-2H3,(H,21,22)/b13-10+.
What are the key properties of 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid?
3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 364.35 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 168566561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).