4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide

C22H21BrN2O5 — CID 35701219

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C22H21BrN2O5/c1-24(13-14-4-7-18-19(11-14)30-10-9-29-18)20(26)3-2-8-25-21(27)16-6-5-15(23)12-17(16)22(25)28/h4-7,11-12H,2-3,8-10,13H2,1H3
InChIKeyPSZIKVUNFSKKSS-UHFFFAOYSA-N
MW473.32 g/mol
LogP3.26
Rot. Bonds6

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide (PubChem CID 35701219) has the molecular formula C22H21BrN2O5 and a molecular weight of 473.32 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide
PubChem CID35701219
Molecular FormulaC22H21BrN2O5
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C22H21BrN2O5/c1-24(13-14-4-7-18-19(11-14)30-10-9-29-18)20(26)3-2-8-25-21(27)16-6-5-15(23)12-17(16)22(25)28/h4-7,11-12H,2-3,8-10,13H2,1H3
InChIKeyPSZIKVUNFSKKSS-UHFFFAOYSA-N
XLogP3.26
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 53.26
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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
CID 46539413
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 17414825
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide
CID 46654113
N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 55580584
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 33229147
2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
CID 119206431
N-methyl-4-[[methyl-[4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoyl]amino]methyl]benzamide
CID 26722353
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115139146
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
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 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide (CID 35701219) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide?
The InChIKey is PSZIKVUNFSKKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O5/c1-24(13-14-4-7-18-19(11-14)30-10-9-29-18)20(26)3-2-8-25-21(27)16-6-5-15(23)12-17(16)22(25)28/h4-7,11-12H,2-3,8-10,13H2,1H3.
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide has a molecular weight of 473.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide is sourced from PubChem (CID 35701219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).