4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide

C23H17BrN2O3 — CID 4528912

IUPAC4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide
SMILESO=C1c2ccccc2C(=O)N1CCN(C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H17BrN2O3/c24-17-12-10-16(11-13-17)21(27)25(18-6-2-1-3-7-18)14-15-26-22(28)19-8-4-5-9-20(19)23(26)29/h1-13H,14-15H2
InChIKeyOTTWNNCFOOVPIY-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.39
Rot. Bonds5

About 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide

4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide (PubChem CID 4528912) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide
PubChem CID4528912
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide
SMILESO=C1c2ccccc2C(=O)N1CCN(C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H17BrN2O3/c24-17-12-10-16(11-13-17)21(27)25(18-6-2-1-3-7-18)14-15-26-22(28)19-8-4-5-9-20(19)23(26)29/h1-13H,14-15H2
InChIKeyOTTWNNCFOOVPIY-UHFFFAOYSA-N
XLogP4.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.39
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

4-tert-butyl-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methylphenyl)benzamide
CID 3981151
N-benzyl-4-bromo-N-phenylbenzamide
CID 15817231
3-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(3-methoxyphenyl)benzamide
CID 2342210
4-bromo-N-butyl-N-phenylbenzamide
CID 3934058
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide
CID 4015913
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide
CID 3946893
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 4013315
4-(diethylsulfamoyl)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(3-methylphenyl)benzamide
CID 3914689
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-ethylbenzamide
CID 102234851
N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 1159357
N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzamide
CID 4262657

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide?
The IUPAC name of 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide (CID 4528912) is 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide?
The canonical SMILES for 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide is O=C1c2ccccc2C(=O)N1CCN(C(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide?
The InChIKey is OTTWNNCFOOVPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-17-12-10-16(11-13-17)21(27)25(18-6-2-1-3-7-18)14-15-26-22(28)19-8-4-5-9-20(19)23(26)29/h1-13H,14-15H2.
What are the key properties of 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide?
4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide has a molecular weight of 449.30 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide is sourced from PubChem (CID 4528912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).