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

C18H15BrN2O3 — CID 30426434

IUPACN-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1ccccc1
InChIInChI=1S/C18H15BrN2O3/c19-13-6-7-14-15(10-13)18(24)21(17(14)23)9-8-16(22)20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,22)
InChIKeyLKHPKEDLSUTQEU-UHFFFAOYSA-N
MW387.23 g/mol
LogP2.75
Rot. Bonds5

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

N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 30426434) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID30426434
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC NameN-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1ccccc1
InChIInChI=1S/C18H15BrN2O3/c19-13-6-7-14-15(10-13)18(24)21(17(14)23)9-8-16(22)20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,22)
InChIKeyLKHPKEDLSUTQEU-UHFFFAOYSA-N
XLogP2.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144
N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 41306817
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide
CID 55797494
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(furan-3-ylmethyl)butanamide
CID 55703106
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
CID 108767672
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 30426466
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 55721827
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 30425605
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
CID 108924041
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855130
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-N-methylbenzamide
CID 46593452

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide (CID 30426434) is N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide is O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is LKHPKEDLSUTQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c19-13-6-7-14-15(10-13)18(24)21(17(14)23)9-8-16(22)20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,22).
What are the key properties of N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide?
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 387.23 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 30426434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).