N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide

C24H21BrN2O3 — CID 5021470

IUPACN-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide
SMILESCCC(=O)N(CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)c1cccc(C)c1
InChIInChI=1S/C24H21BrN2O3/c1-3-21(28)26(16-7-4-6-15(2)14-16)12-13-27-23(29)18-9-5-8-17-20(25)11-10-19(22(17)18)24(27)30/h4-11,14H,3,12-13H2,1-2H3
InChIKeyFALWPKMJKVSFEQ-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.95
Rot. Bonds5

About N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide (PubChem CID 5021470) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide
PubChem CID5021470
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC NameN-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide
SMILESCCC(=O)N(CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)c1cccc(C)c1
InChIInChI=1S/C24H21BrN2O3/c1-3-21(28)26(16-7-4-6-15(2)14-16)12-13-27-23(29)18-9-5-8-17-20(25)11-10-19(22(17)18)24(27)30/h4-11,14H,3,12-13H2,1-2H3
InChIKeyFALWPKMJKVSFEQ-UHFFFAOYSA-N
XLogP4.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.95
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

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide
CID 3930711
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide
CID 3946893
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
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]-4-chloro-N-(4-methoxyphenyl)benzamide
CID 3959956
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 4003371
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164
ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
CID 13084261
N-heptyl-N-(3-methylphenyl)propanamide
CID 167100434
6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 102165860

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide?
The IUPAC name of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide (CID 5021470) is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide is CCC(=O)N(CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)c1cccc(C)c1.
What is the InChIKey of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide?
The InChIKey is FALWPKMJKVSFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-3-21(28)26(16-7-4-6-15(2)14-16)12-13-27-23(29)18-9-5-8-17-20(25)11-10-19(22(17)18)24(27)30/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide?
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide has a molecular weight of 465.35 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 5021470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).