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

C19H24N2O6 — CID 9015295

IUPAC4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1cccc(C(=O)N(CC)CC)c1
InChIInChI=1S/C19H24N2O6/c1-4-21(5-2)19(25)14-8-7-9-15(12-14)20-16(22)13-27-18(24)11-10-17(23)26-6-3/h7-12H,4-6,13H2,1-3H3,(H,20,22)/b11-10+
InChIKeyUTYLIJJNCICRBY-ZHACJKMWSA-N
MW376.41 g/mol
LogP1.77
Rot. Bonds9

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

4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 9015295) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID9015295
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1cccc(C(=O)N(CC)CC)c1
InChIInChI=1S/C19H24N2O6/c1-4-21(5-2)19(25)14-8-7-9-15(12-14)20-16(22)13-27-18(24)11-10-17(23)26-6-3/h7-12H,4-6,13H2,1-3H3,(H,20,22)/b11-10+
InChIKeyUTYLIJJNCICRBY-ZHACJKMWSA-N
XLogP1.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851851
1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015321
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230946
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 9230199
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290674
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289521
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009066
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9007671
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 31288850
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 8568240
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 8808978

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (CID 9015295) is 4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)Nc1cccc(C(=O)N(CC)CC)c1.
What is the InChIKey of 4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is UTYLIJJNCICRBY-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-4-21(5-2)19(25)14-8-7-9-15(12-14)20-16(22)13-27-18(24)11-10-17(23)26-6-3/h7-12H,4-6,13H2,1-3H3,(H,20,22)/b11-10+.
What are the key properties of 4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 376.41 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 9015295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).