N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide

C15H17NO5 — CID 71803096

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-2-18-10-15(17)16-7-3-4-8-19-12-5-6-13-14(9-12)21-11-20-13/h5-6,9H,2,7-8,10-11H2,1H3,(H,16,17)
InChIKeyACJPJXMBOURBDU-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.95
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide (PubChem CID 71803096) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
PubChem CID71803096
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-2-18-10-15(17)16-7-3-4-8-19-12-5-6-13-14(9-12)21-11-20-13/h5-6,9H,2,7-8,10-11H2,1H3,(H,16,17)
InChIKeyACJPJXMBOURBDU-UHFFFAOYSA-N
XLogP0.95
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
CID 71803097
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
2-(1,3-benzodioxol-5-yloxy)-N-(ethoxymethyl)acetamide;molecular hydrogen
CID 171659175
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]benzamide
CID 90576137
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea
CID 90576293
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]-2,1,3-benzothiadiazole-5-carboxamide
CID 71803151
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576097

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide (CID 71803096) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide is CCOCC(=O)NCC#CCOc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide?
The InChIKey is ACJPJXMBOURBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-18-10-15(17)16-7-3-4-8-19-12-5-6-13-14(9-12)21-11-20-13/h5-6,9H,2,7-8,10-11H2,1H3,(H,16,17).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide has a molecular weight of 291.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide is sourced from PubChem (CID 71803096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).