4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide

C19H20N2O5 — CID 119618095

IUPAC4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C19H20N2O5/c1-12(22)13-4-6-14(7-5-13)24-8-2-3-19(23)21-16-10-18-17(9-15(16)20)25-11-26-18/h4-7,9-10H,2-3,8,11,20H2,1H3,(H,21,23)
InChIKeySZXKPGYYOBXULZ-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.00
Rot. Bonds7

About 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide

4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide (PubChem CID 119618095) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
PubChem CID119618095
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C19H20N2O5/c1-12(22)13-4-6-14(7-5-13)24-8-2-3-19(23)21-16-10-18-17(9-15(16)20)25-11-26-18/h4-7,9-10H,2-3,8,11,20H2,1H3,(H,21,23)
InChIKeySZXKPGYYOBXULZ-UHFFFAOYSA-N
XLogP3.00
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
CID 119618195
N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
CID 119618453
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119618979
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
CID 18076867
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
N-(6-amino-1,3-benzodioxol-5-yl)-4-[2-(diethylamino)ethoxy]benzamide
CID 119618898
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4785230
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
CID 119618103
4-(4-acetylphenoxy)-N-(2-fluoro-5-methylphenyl)butanamide
CID 78769431
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
CID 119619072

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide?
The IUPAC name of 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide (CID 119618095) is 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide?
The canonical SMILES for 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide is CC(=O)c1ccc(OCCCC(=O)Nc2cc3c(cc2N)OCO3)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide?
The InChIKey is SZXKPGYYOBXULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12(22)13-4-6-14(7-5-13)24-8-2-3-19(23)21-16-10-18-17(9-15(16)20)25-11-26-18/h4-7,9-10H,2-3,8,11,20H2,1H3,(H,21,23).
What are the key properties of 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide?
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide has a molecular weight of 356.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide is sourced from PubChem (CID 119618095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).