4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide

C22H19BrN4O4 — CID 108924041

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C22H19BrN4O4/c23-15-6-7-17-18(12-15)22(31)27(21(17)30)10-2-5-19(28)25-13-14-3-1-4-16(11-14)26-20(29)8-9-24/h1,3-4,6-7,11-12H,2,5,8,10,13H2,(H,25,28)(H,26,29)
InChIKeyWVWAZUQZHNPTCW-UHFFFAOYSA-N
MW483.32 g/mol
LogP2.99
Rot. Bonds8

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide (PubChem CID 108924041) has the molecular formula C22H19BrN4O4 and a molecular weight of 483.32 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
PubChem CID108924041
Molecular FormulaC22H19BrN4O4
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C22H19BrN4O4/c23-15-6-7-17-18(12-15)22(31)27(21(17)30)10-2-5-19(28)25-13-14-3-1-4-16(11-14)26-20(29)8-9-24/h1,3-4,6-7,11-12H,2,5,8,10,13H2,(H,25,28)(H,26,29)
InChIKeyWVWAZUQZHNPTCW-UHFFFAOYSA-N
XLogP2.99
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide with MolForge

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Related Compounds

N-[[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108926388
N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46477960
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide
CID 55797494
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 33229147
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(furan-3-ylmethyl)butanamide
CID 55703106
N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108922697
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
N-[3-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108926385
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide
CID 55539298
4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 30439511
N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925634

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide (CID 108924041) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide is N#CCC(=O)Nc1cccc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
The InChIKey is WVWAZUQZHNPTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O4/c23-15-6-7-17-18(12-15)22(31)27(21(17)30)10-2-5-19(28)25-13-14-3-1-4-16(11-14)26-20(29)8-9-24/h1,3-4,6-7,11-12H,2,5,8,10,13H2,(H,25,28)(H,26,29).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide has a molecular weight of 483.32 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 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-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide is sourced from PubChem (CID 108924041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).