1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate

C17H20N2O6 — CID 9015321

IUPAC1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)/C=C/C(=O)OCC)c1
InChIInChI=1S/C17H20N2O6/c1-3-18-17(23)12-6-5-7-13(10-12)19-14(20)11-25-16(22)9-8-15(21)24-4-2/h5-10H,3-4,11H2,1-2H3,(H,18,23)(H,19,20)/b9-8+
InChIKeyMFRGCPKELAAUPH-CMDGGOBGSA-N
MW348.36 g/mol
LogP1.04
Rot. Bonds8

About 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 9015321) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
PubChem CID9015321
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)/C=C/C(=O)OCC)c1
InChIInChI=1S/C17H20N2O6/c1-3-18-17(23)12-6-5-7-13(10-12)19-14(20)11-25-16(22)9-8-15(21)24-4-2/h5-10H,3-4,11H2,1-2H3,(H,18,23)(H,19,20)/b9-8+
InChIKeyMFRGCPKELAAUPH-CMDGGOBGSA-N
XLogP1.04
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015295
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010109
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] benzoate
CID 17393277
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286785
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate
CID 17222604
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 9229077
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847291
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 9335752
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 8568243
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 9229993

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate (CID 9015321) is 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate is CCNC(=O)c1cccc(NC(=O)COC(=O)/C=C/C(=O)OCC)c1.
What is the InChIKey of 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is MFRGCPKELAAUPH-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-3-18-17(23)12-6-5-7-13(10-12)19-14(20)11-25-16(22)9-8-15(21)24-4-2/h5-10H,3-4,11H2,1-2H3,(H,18,23)(H,19,20)/b9-8+.
What are the key properties of 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 348.36 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 9015321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).