ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate

C17H19NO6 — CID 71803097

IUPACethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO6/c1-2-21-17(20)8-7-16(19)18-9-3-4-10-22-13-5-6-14-15(11-13)24-12-23-14/h5-6,11H,2,7-10,12H2,1H3,(H,18,19)
InChIKeyBEKPALJMZCYPCF-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.26
Rot. Bonds7

About ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate

ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate (PubChem CID 71803097) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
PubChem CID71803097
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Nameethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO6/c1-2-21-17(20)8-7-16(19)18-9-3-4-10-22-13-5-6-14-15(11-13)24-12-23-14/h5-6,11H,2,7-10,12H2,1H3,(H,18,19)
InChIKeyBEKPALJMZCYPCF-UHFFFAOYSA-N
XLogP1.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
CID 90576203
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea
CID 90576293
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90576179
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
CID 90576297
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide
CID 90576310

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate (CID 71803097) is ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCC#CCOc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate?
The InChIKey is BEKPALJMZCYPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-2-21-17(20)8-7-16(19)18-9-3-4-10-22-13-5-6-14-15(11-13)24-12-23-14/h5-6,11H,2,7-10,12H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate?
ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate has a molecular weight of 333.34 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate is sourced from PubChem (CID 71803097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).