N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide

C21H19N3O6 — CID 108540330

IUPACN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C(=O)NCCNC(=O)c1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O6/c1-12(24-20(27)14-4-2-3-5-15(14)21(24)28)18(25)22-8-9-23-19(26)13-6-7-16-17(10-13)30-11-29-16/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyGIWWGQKTXLNKKF-UHFFFAOYSA-N
MW409.40 g/mol
LogP0.95
Rot. Bonds6

About N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 108540330) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID108540330
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C(=O)NCCNC(=O)c1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O6/c1-12(24-20(27)14-4-2-3-5-15(14)21(24)28)18(25)22-8-9-23-19(26)13-6-7-16-17(10-13)30-11-29-16/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyGIWWGQKTXLNKKF-UHFFFAOYSA-N
XLogP0.95
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941
4-(dimethylamino)-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 108540337
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,4-difluorobenzamide
CID 108571861
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 19165323
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597823
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110796248

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 108540330) is N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide is CC(C(=O)NCCNC(=O)c1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GIWWGQKTXLNKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-12(24-20(27)14-4-2-3-5-15(14)21(24)28)18(25)22-8-9-23-19(26)13-6-7-16-17(10-13)30-11-29-16/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 108540330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).