N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide

C22H22N2O5 — CID 42904973

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O5/c1-2-23(13-15-14-28-18-9-5-6-10-19(18)29-15)20(25)11-12-24-21(26)16-7-3-4-8-17(16)22(24)27/h3-10,15H,2,11-14H2,1H3
InChIKeyCBUDRZGHTXIGGR-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.36
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide (PubChem CID 42904973) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide
PubChem CID42904973
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O5/c1-2-23(13-15-14-28-18-9-5-6-10-19(18)29-15)20(25)11-12-24-21(26)16-7-3-4-8-17(16)22(24)27/h3-10,15H,2,11-14H2,1H3
InChIKeyCBUDRZGHTXIGGR-UHFFFAOYSA-N
XLogP2.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626901
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(2-fluorophenyl)acetamide
CID 78771801
6-acetamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylhexanamide
CID 112791921
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-naphthalen-1-ylacetamide
CID 8501428
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide
CID 40975189
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 9467255
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylpropanamide;hydrochloride
CID 119268328

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide (CID 42904973) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide is CCN(CC1COc2ccccc2O1)C(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide?
The InChIKey is CBUDRZGHTXIGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-23(13-15-14-28-18-9-5-6-10-19(18)29-15)20(25)11-12-24-21(26)16-7-3-4-8-17(16)22(24)27/h3-10,15H,2,11-14H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide has a molecular weight of 394.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide is sourced from PubChem (CID 42904973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).