3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide

C15H17BrN2O3 — CID 78803351

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H17BrN2O3/c1-3-17(4-2)13(19)7-8-18-14(20)11-6-5-10(16)9-12(11)15(18)21/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPAXLNEVIUZNACU-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.30
Rot. Bonds5

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide (PubChem CID 78803351) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
PubChem CID78803351
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H17BrN2O3/c1-3-17(4-2)13(19)7-8-18-14(20)11-6-5-10(16)9-12(11)15(18)21/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPAXLNEVIUZNACU-UHFFFAOYSA-N
XLogP2.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
CID 119206431
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855130
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 55779716
methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate
CID 99788746
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide
CID 55865115
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 55377058
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25353996
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
CID 46539413
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide (CID 78803351) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide is CCN(CC)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide?
The InChIKey is PAXLNEVIUZNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-3-17(4-2)13(19)7-8-18-14(20)11-6-5-10(16)9-12(11)15(18)21/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide has a molecular weight of 353.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide is sourced from PubChem (CID 78803351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).