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

C16H19ClN2O5 — CID 168568994

IUPACdimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(Cl)c1N1CCOCC1)C(=O)OC
InChIInChI=1S/C16H19ClN2O5/c1-22-14(20)10-13(16(21)23-2)18-12-5-3-4-11(17)15(12)19-6-8-24-9-7-19/h3-5,10,18H,6-9H2,1-2H3/b13-10+
InChIKeyGATGFKAXPVKKTA-JLHYYAGUSA-N
MW354.79 g/mol
LogP1.82
Rot. Bonds5

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

dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate (PubChem CID 168568994) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate
PubChem CID168568994
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Namedimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(Cl)c1N1CCOCC1)C(=O)OC
InChIInChI=1S/C16H19ClN2O5/c1-22-14(20)10-13(16(21)23-2)18-12-5-3-4-11(17)15(12)19-6-8-24-9-7-19/h3-5,10,18H,6-9H2,1-2H3/b13-10+
InChIKeyGATGFKAXPVKKTA-JLHYYAGUSA-N
XLogP1.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 168566561
dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate
CID 168568407
dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
CID 168567982
3,5-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)-4-methoxybenzamide
CID 4029398
4-amino-N-(3-chloro-2-morpholin-4-ylphenyl)-3-methoxybutanamide;dihydrochloride
CID 120595047
dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate
CID 168568591
7-amino-N-(3-chloro-2-morpholin-4-ylphenyl)heptanamide;dihydrochloride
CID 119840505
N-(3-chloro-2-morpholin-4-ylphenyl)-2-methyl-3-(methylamino)propanamide
CID 119840536
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
N-(3-chloro-2-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 952438

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate (CID 168568994) is dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cccc(Cl)c1N1CCOCC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate?
The InChIKey is GATGFKAXPVKKTA-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-22-14(20)10-13(16(21)23-2)18-12-5-3-4-11(17)15(12)19-6-8-24-9-7-19/h3-5,10,18H,6-9H2,1-2H3/b13-10+.
What are the key properties of dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate?
dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate has a molecular weight of 354.79 g/mol, XLogP of 1.82, 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-chloro-2-morpholin-4-ylanilino)but-2-enedioate is sourced from PubChem (CID 168568994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).