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

C20H16BrN3O3 — CID 55865115

IUPACN-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide
SMILESN#CCN(Cc1ccccc1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C20H16BrN3O3/c21-15-6-7-16-17(12-15)20(27)24(19(16)26)10-8-18(25)23(11-9-22)13-14-4-2-1-3-5-14/h1-7,12H,8,10-11,13H2
InChIKeyYPMATICWCVTOSR-UHFFFAOYSA-N
MW426.27 g/mol
LogP2.99
Rot. Bonds6

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

N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide (PubChem CID 55865115) has the molecular formula C20H16BrN3O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide
PubChem CID55865115
Molecular FormulaC20H16BrN3O3
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC NameN-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide
SMILESN#CCN(Cc1ccccc1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C20H16BrN3O3/c21-15-6-7-16-17(12-15)20(27)24(19(16)26)10-8-18(25)23(11-9-22)13-14-4-2-1-3-5-14/h1-7,12H,8,10-11,13H2
InChIKeyYPMATICWCVTOSR-UHFFFAOYSA-N
XLogP2.99
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855130
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 55779716
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55982842
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 41306817
N,N-dibenzyl-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 91963142
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 55377058
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900021
2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
CID 119206431
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide?
The IUPAC name of N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide (CID 55865115) is N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide.
What is the SMILES notation for N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide?
The canonical SMILES for N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide is N#CCN(Cc1ccccc1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide?
The InChIKey is YPMATICWCVTOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3/c21-15-6-7-16-17(12-15)20(27)24(19(16)26)10-8-18(25)23(11-9-22)13-14-4-2-1-3-5-14/h1-7,12H,8,10-11,13H2.
What are the key properties of N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide?
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide has a molecular weight of 426.27 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide is sourced from PubChem (CID 55865115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).