2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide

C15H19NO5 — CID 47984184

IUPAC2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C15H19NO5/c1-3-11(4-2)16-15(18)8-19-12-6-14-13(20-9-21-14)5-10(12)7-17/h5-7,11H,3-4,8-9H2,1-2H3,(H,16,18)
InChIKeyKVTIPSMRYQDGQF-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.91
Rot. Bonds7

About 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide

2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide (PubChem CID 47984184) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
PubChem CID47984184
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C15H19NO5/c1-3-11(4-2)16-15(18)8-19-12-6-14-13(20-9-21-14)5-10(12)7-17/h5-7,11H,3-4,8-9H2,1-2H3,(H,16,18)
InChIKeyKVTIPSMRYQDGQF-UHFFFAOYSA-N
XLogP1.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide
CID 47406501
N-cyclopropyl-2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetamide
CID 47406497
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988
2-[2-(ethylaminomethyl)phenoxy]-N-pentan-3-ylacetamide
CID 61487053
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
6-ethoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 135381089
2-(3-formylphenoxy)-N-pentan-3-ylacetamide
CID 60624295
6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 106453045

Frequently Asked Questions

What is the IUPAC name of 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide (CID 47984184) is 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)COc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide?
The InChIKey is KVTIPSMRYQDGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-11(4-2)16-15(18)8-19-12-6-14-13(20-9-21-14)5-10(12)7-17/h5-7,11H,3-4,8-9H2,1-2H3,(H,16,18).
What are the key properties of 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide?
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide has a molecular weight of 293.32 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide is sourced from PubChem (CID 47984184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).