4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide

C20H28BrN3O3 — CID 39467985

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
SMILESCC(C)N(CCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)C(C)C
InChIInChI=1S/C20H28BrN3O3/c1-13(2)23(14(3)4)11-9-22-18(25)6-5-10-24-19(26)16-8-7-15(21)12-17(16)20(24)27/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,22,25)
InChIKeyMFJVQDKZVDKRKG-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.06
Rot. Bonds9

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide (PubChem CID 39467985) has the molecular formula C20H28BrN3O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
PubChem CID39467985
Molecular FormulaC20H28BrN3O3
Molecular Weight438.37 g/mol
Exact Mass437.13
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
SMILESCC(C)N(CCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)C(C)C
InChIInChI=1S/C20H28BrN3O3/c1-13(2)23(14(3)4)11-9-22-18(25)6-5-10-24-19(26)16-8-7-15(21)12-17(16)20(24)27/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,22,25)
InChIKeyMFJVQDKZVDKRKG-UHFFFAOYSA-N
XLogP3.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
N-(3-amino-2-methylpropyl)-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 119998242
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934852
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110
tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921633
tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916233
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
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-(2-thiophen-2-ylethyl)butanamide
CID 27770336

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide (CID 39467985) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide is CC(C)N(CCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)C(C)C.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide?
The InChIKey is MFJVQDKZVDKRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O3/c1-13(2)23(14(3)4)11-9-22-18(25)6-5-10-24-19(26)16-8-7-15(21)12-17(16)20(24)27/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,22,25).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide has a molecular weight of 438.37 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide is sourced from PubChem (CID 39467985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).