[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C21H26N2O5 — CID 6487555

IUPAC[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC(C)C(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCCC1
InChIInChI=1S/C21H26N2O5/c1-13(2)18(19(25)22-14-8-4-3-5-9-14)28-17(24)12-23-20(26)15-10-6-7-11-16(15)21(23)27/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3,(H,22,25)
InChIKeyQHMQFTUSTRXYNW-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.30
Rot. Bonds6

About [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 6487555) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID6487555
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC(C)C(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCCC1
InChIInChI=1S/C21H26N2O5/c1-13(2)18(19(25)22-14-8-4-3-5-9-14)28-17(24)12-23-20(26)15-10-6-7-11-16(15)21(23)27/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3,(H,22,25)
InChIKeyQHMQFTUSTRXYNW-UHFFFAOYSA-N
XLogP2.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
Diethyl phthalimidomalonate
CID 79760
2-(2-methoxyethyl)-3-oxo-N-(2-phenylethyl)isoindoline-4-carboxamide
CID 20855922
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
N-Phthaloylglycine tert.-butyl ester
CID 239996
Methyl 2-phthalimidoacetate
CID 277790
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-benzamidoacetate
CID 3448368
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
4-(1,3-dioxoisoindol-2-yl)-N-(2-methylcyclohexyl)butanamide
CID 4779528
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4788365

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 6487555) is [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is CC(C)C(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is QHMQFTUSTRXYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13(2)18(19(25)22-14-8-4-3-5-9-14)28-17(24)12-23-20(26)15-10-6-7-11-16(15)21(23)27/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3,(H,22,25).
What are the key properties of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 386.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 6487555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).