2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione

C22H24N2O4 — CID 18151884

IUPAC2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
SMILESCCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O4/c1-2-23(14-16-9-10-19-20(13-16)28-15-27-19)11-5-6-12-24-21(25)17-7-3-4-8-18(17)22(24)26/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3
InChIKeyMIOOCRYFRSVIGI-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.31
Rot. Bonds8

About 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione

2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione (PubChem CID 18151884) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
PubChem CID18151884
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
SMILESCCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O4/c1-2-23(14-16-9-10-19-20(13-16)28-15-27-19)11-5-6-12-24-21(25)17-7-3-4-8-18(17)22(24)26/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3
InChIKeyMIOOCRYFRSVIGI-UHFFFAOYSA-N
XLogP3.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
CID 18144813
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide
CID 55942802
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
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-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-N,N-dimethylacetamide
CID 51086685
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 67089425
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)butan-1-amine
CID 140557778
4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4885400

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione (CID 18151884) is 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione is CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione?
The InChIKey is MIOOCRYFRSVIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-23(14-16-9-10-19-20(13-16)28-15-27-19)11-5-6-12-24-21(25)17-7-3-4-8-18(17)22(24)26/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3.
What are the key properties of 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione?
2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione has a molecular weight of 380.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 18151884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).