[1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

C23H24N2O5 — CID 42969495

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NCc3ccccc3)cc2C1=O
InChIInChI=1S/C23H24N2O5/c1-3-4-12-25-21(27)18-11-10-17(13-19(18)22(25)28)23(29)30-15(2)20(26)24-14-16-8-6-5-7-9-16/h5-11,13,15H,3-4,12,14H2,1-2H3,(H,24,26)
InChIKeyCCVBOAYNSDKLFH-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.94
Rot. Bonds8

About [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

[1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42969495) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID42969495
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NCc3ccccc3)cc2C1=O
InChIInChI=1S/C23H24N2O5/c1-3-4-12-25-21(27)18-11-10-17(13-19(18)22(25)28)23(29)30-15(2)20(26)24-14-16-8-6-5-7-9-16/h5-11,13,15H,3-4,12,14H2,1-2H3,(H,24,26)
InChIKeyCCVBOAYNSDKLFH-UHFFFAOYSA-N
XLogP2.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624535
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4637727
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2635228
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 43028441
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 43014594
N-benzyl-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 3391897
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970779
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624549
propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 27000100
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 55418390
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42985128
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 42969495) is [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NCc3ccccc3)cc2C1=O.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is CCVBOAYNSDKLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-4-12-25-21(27)18-11-10-17(13-19(18)22(25)28)23(29)30-15(2)20(26)24-14-16-8-6-5-7-9-16/h5-11,13,15H,3-4,12,14H2,1-2H3,(H,24,26).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42969495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).