[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate

C17H23NO5 — CID 8759935

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCCOc1ccc(NC(=O)COC(=O)C=C(C)C)cc1OCC
InChIInChI=1S/C17H23NO5/c1-5-21-14-8-7-13(10-15(14)22-6-2)18-16(19)11-23-17(20)9-12(3)4/h7-10H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyCYBVOOSLMAAOSK-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.93
Rot. Bonds8

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 8759935) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID8759935
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCCOc1ccc(NC(=O)COC(=O)C=C(C)C)cc1OCC
InChIInChI=1S/C17H23NO5/c1-5-21-14-8-7-13(10-15(14)22-6-2)18-16(19)11-23-17(20)9-12(3)4/h7-10H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyCYBVOOSLMAAOSK-UHFFFAOYSA-N
XLogP2.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673408
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567111
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197601
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567101
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672049
N-(3,4-diethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 7751784
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2357886

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 8759935) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate is CCOc1ccc(NC(=O)COC(=O)C=C(C)C)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is CYBVOOSLMAAOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-21-14-8-7-13(10-15(14)22-6-2)18-16(19)11-23-17(20)9-12(3)4/h7-10H,5-6,11H2,1-4H3,(H,18,19).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 321.37 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 8759935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).