[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

C22H23NO7 — CID 4785230

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H23NO7/c1-15(24)17-5-7-18(8-6-17)27-10-2-3-22(26)28-13-21(25)23-12-16-4-9-19-20(11-16)30-14-29-19/h4-9,11H,2-3,10,12-14H2,1H3,(H,23,25)
InChIKeyIWHBXESHLRAYJB-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.64
Rot. Bonds10

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 4785230) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID4785230
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H23NO7/c1-15(24)17-5-7-18(8-6-17)27-10-2-3-22(26)28-13-21(25)23-12-16-4-9-19-20(11-16)30-14-29-19/h4-9,11H,2-3,10,12-14H2,1H3,(H,23,25)
InChIKeyIWHBXESHLRAYJB-UHFFFAOYSA-N
XLogP2.64
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
2-(4-acetylphenoxy)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]acetamide
CID 55747511
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4857638
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2535645
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061630
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (CID 4785230) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(OCCCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is IWHBXESHLRAYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-15(24)17-5-7-18(8-6-17)27-10-2-3-22(26)28-13-21(25)23-12-16-4-9-19-20(11-16)30-14-29-19/h4-9,11H,2-3,10,12-14H2,1H3,(H,23,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 413.43 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 4785230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).