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

C23H25BrN2O4 — CID 55797494

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide
SMILESCC(C)OCc1cccc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C23H25BrN2O4/c1-15(2)30-14-17-6-3-5-16(11-17)13-25-21(27)7-4-10-26-22(28)19-9-8-18(24)12-20(19)23(26)29/h3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1-2H3,(H,25,27)
InChIKeyCZMUKCOWOITICV-UHFFFAOYSA-N
MW473.37 g/mol
LogP4.07
Rot. Bonds9

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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide (PubChem CID 55797494) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide
PubChem CID55797494
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide
SMILESCC(C)OCc1cccc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C23H25BrN2O4/c1-15(2)30-14-17-6-3-5-16(11-17)13-25-21(27)7-4-10-26-22(28)19-9-8-18(24)12-20(19)23(26)29/h3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1-2H3,(H,25,27)
InChIKeyCZMUKCOWOITICV-UHFFFAOYSA-N
XLogP4.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.07
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

3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]propanamide
CID 55797930
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide
CID 55539298
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-(furan-3-ylmethyl)butanamide
CID 55703106
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide
CID 55723602
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985
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-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea
CID 108890011

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide (CID 55797494) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide is CC(C)OCc1cccc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide?
The InChIKey is CZMUKCOWOITICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-15(2)30-14-17-6-3-5-16(11-17)13-25-21(27)7-4-10-26-22(28)19-9-8-18(24)12-20(19)23(26)29/h3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1-2H3,(H,25,27).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide has a molecular weight of 473.37 g/mol, XLogP of 4.07, 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-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 55797494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).