N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide

C19H20N2O5 — CID 119618979

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C19H20N2O5/c1-2-24-13-5-3-12(4-6-13)16(22)7-8-19(23)21-15-10-18-17(9-14(15)20)25-11-26-18/h3-6,9-10H,2,7-8,11,20H2,1H3,(H,21,23)
InChIKeyOIGDQXUQDVIBTG-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.00
Rot. Bonds7

About N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide

N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 119618979) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID119618979
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C19H20N2O5/c1-2-24-13-5-3-12(4-6-13)16(22)7-8-19(23)21-15-10-18-17(9-14(15)20)25-11-26-18/h3-6,9-10H,2,7-8,11,20H2,1H3,(H,21,23)
InChIKeyOIGDQXUQDVIBTG-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-methoxyphenyl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119421709
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9313911
N-(6-amino-1,3-benzodioxol-5-yl)-4-[2-(diethylamino)ethoxy]benzamide
CID 119618898
N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
CID 119618195
N-(2-chloro-4-methoxyphenyl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 86860404
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694
N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 119618427
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4-oxobutanamide
CID 880605
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
CID 119618453

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide (CID 119618979) is N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)Nc2cc3c(cc2N)OCO3)cc1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is OIGDQXUQDVIBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-2-24-13-5-3-12(4-6-13)16(22)7-8-19(23)21-15-10-18-17(9-14(15)20)25-11-26-18/h3-6,9-10H,2,7-8,11,20H2,1H3,(H,21,23).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide 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 N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 119618979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).