N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide

C20H21NO5 — CID 18076867

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CCCOc1ccc(C)cc1)OCO2
InChIInChI=1S/C20H21NO5/c1-13-5-7-15(8-6-13)24-9-3-4-20(23)21-17-11-19-18(25-12-26-19)10-16(17)14(2)22/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,23)
InChIKeyKZFYCCPUBCEUMS-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.72
Rot. Bonds7

About N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide (PubChem CID 18076867) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
PubChem CID18076867
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CCCOc1ccc(C)cc1)OCO2
InChIInChI=1S/C20H21NO5/c1-13-5-7-15(8-6-13)24-9-3-4-20(23)21-17-11-19-18(25-12-26-19)10-16(17)14(2)22/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,23)
InChIKeyKZFYCCPUBCEUMS-UHFFFAOYSA-N
XLogP3.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 18170352
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide
CID 837344
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42980702
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797463
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18170344
N-(6-amino-1,3-benzodioxol-5-yl)-4-(3-methylphenoxy)butanamide
CID 119618453
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744175
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 146380030
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 4802367
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799081
N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
CID 119618195

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide (CID 18076867) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide is CC(=O)c1cc2c(cc1NC(=O)CCCOc1ccc(C)cc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide?
The InChIKey is KZFYCCPUBCEUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13-5-7-15(8-6-13)24-9-3-4-20(23)21-17-11-19-18(25-12-26-19)10-16(17)14(2)22/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,23).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide has a molecular weight of 355.39 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 18076867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).