3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide

C21H21BrN2O4 — CID 27447917

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCN(C)C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C21H21BrN2O4/c1-14-3-6-16(7-4-14)28-12-11-23(2)19(25)9-10-24-20(26)17-8-5-15(22)13-18(17)21(24)27/h3-8,13H,9-12H2,1-2H3
InChIKeyIBEGUBJPZCOIKQ-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.28
Rot. Bonds7

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide (PubChem CID 27447917) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
PubChem CID27447917
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCN(C)C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C21H21BrN2O4/c1-14-3-6-16(7-4-14)28-12-11-23(2)19(25)9-10-24-20(26)17-8-5-15(22)13-18(17)21(24)27/h3-8,13H,9-12H2,1-2H3
InChIKeyIBEGUBJPZCOIKQ-UHFFFAOYSA-N
XLogP3.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 31643906
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 55431045
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 30279170
5-bromo-2-hydroxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 35979056
N-[2-(4-bromophenoxy)ethyl]-N-methylbutanamide
CID 60629006
2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471116
methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate
CID 99788746
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 60937297
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
CID 46539413
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate
CID 19180715
3-acetamido-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 47120479

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide (CID 27447917) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide is Cc1ccc(OCCN(C)C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
The InChIKey is IBEGUBJPZCOIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-14-3-6-16(7-4-14)28-12-11-23(2)19(25)9-10-24-20(26)17-8-5-15(22)13-18(17)21(24)27/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide has a molecular weight of 445.31 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 27447917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).