2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione

C20H20N2O4 — CID 18144813

IUPAC2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
SMILESCCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c1-2-21(12-14-7-8-17-18(11-14)26-13-25-17)9-10-22-19(23)15-5-3-4-6-16(15)20(22)24/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyXHSBZSJYRJYEOO-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione

2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione (PubChem CID 18144813) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
PubChem CID18144813
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
SMILESCCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c1-2-21(12-14-7-8-17-18(11-14)26-13-25-17)9-10-22-19(23)15-5-3-4-6-16(15)20(22)24/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyXHSBZSJYRJYEOO-UHFFFAOYSA-N
XLogP2.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.53
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

2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
CID 18151884
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine
CID 50970555
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide
CID 55942802
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 6212304
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 17414825
2-[2-[benzyl(hexyl)amino]ethyl]isoindole-1,3-dione
CID 22067483
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 67089425
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 55446205
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
2-[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]-N-benzyl-N-methylacetamide
CID 42851103

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione (CID 18144813) is 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione is CCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione?
The InChIKey is XHSBZSJYRJYEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-21(12-14-7-8-17-18(11-14)26-13-25-17)9-10-22-19(23)15-5-3-4-6-16(15)20(22)24/h3-8,11H,2,9-10,12-13H2,1H3.
What are the key properties of 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione?
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione has a molecular weight of 352.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 18144813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).