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

C17H23NO5 — CID 8673408

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H23NO5/c1-4-7-8-17(20)23-12-16(19)18-13-9-10-14(21-5-2)15(11-13)22-6-3/h7-11H,4-6,12H2,1-3H3,(H,18,19)/b8-7+
InChIKeyHVJYTNPSZIDNKU-BQYQJAHWSA-N
MW321.37 g/mol
LogP2.93
Rot. Bonds9

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

[2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate (PubChem CID 8673408) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate
PubChem CID8673408
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H23NO5/c1-4-7-8-17(20)23-12-16(19)18-13-9-10-14(21-5-2)15(11-13)22-6-3/h7-11H,4-6,12H2,1-3H3,(H,18,19)/b8-7+
InChIKeyHVJYTNPSZIDNKU-BQYQJAHWSA-N
XLogP2.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
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] 3-methylbut-2-enoate
CID 8759935
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673185
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673273
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197601
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672049
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
N-(3,4-diethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 7751784
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate (CID 8673408) is [2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)Nc1ccc(OCC)c(OCC)c1.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate?
The InChIKey is HVJYTNPSZIDNKU-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-7-8-17(20)23-12-16(19)18-13-9-10-14(21-5-2)15(11-13)22-6-3/h7-11H,4-6,12H2,1-3H3,(H,18,19)/b8-7+.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate has a molecular weight of 321.37 g/mol, XLogP of 2.93, 9 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] (E)-pent-2-enoate is sourced from PubChem (CID 8673408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).