N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide|N-(2-(6-formyl-7-methoxybenzo[d][1,3]dioxol-5-yl)ethyl)-N-methylbenzamide|N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)e...

General Information

Structure

Molecular Formula

C₁₉H₁₉NO₅

Molecular Mass

341.35786

Exact Mass

341.12632271

Charge

InChI

InChI=1S/C19H19NO5/c1-20(19(22)13-6-4-3-5-7-13)9-8-14-10-16-18(25-12-24-16)17(23-2)15(14)11-21/h3-7,10-11H,8-9,12H2,1-2H3

InChIKey

CGGJLGLRWRTHGW-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(CCN(C(=O)c2ccccc2)C)cc2c(c1OC)OCO2

Isomeric Smiles

c12c(c(c(cc1OCO2)CCN(C(=O)c1ccccc1)C)C=O)OC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.4624367

LogD (pH = 7.4)

2.4624372

Log P

2.4624372

Molar Refractivity

93.1115

Polarizability

35.181824

Polar Surface Area

65.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

Synonyms

N-(2-(6-formyl-7-methoxybenzo[d][1,3]dioxol-5-yl)ethyl)-N-methylbenzamide

IUPAC name

N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

Names and Identifiers

Registration numbers

PubChem CID

908449

PubChem SID

162107389

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119101