[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C22H28N2O5 — CID 46816551

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCN(C(=O)COC(=O)CCN1C(=O)c2ccc(C)cc2C1=O)C1CCCCC1
InChIInChI=1S/C22H28N2O5/c1-3-23(16-7-5-4-6-8-16)19(25)14-29-20(26)11-12-24-21(27)17-10-9-15(2)13-18(17)22(24)28/h9-10,13,16H,3-8,11-12,14H2,1-2H3
InChIKeyUXDZJKRBLGSGGX-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.71
Rot. Bonds7

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46816551) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46816551
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCN(C(=O)COC(=O)CCN1C(=O)c2ccc(C)cc2C1=O)C1CCCCC1
InChIInChI=1S/C22H28N2O5/c1-3-23(16-7-5-4-6-8-16)19(25)14-29-20(26)11-12-24-21(27)17-10-9-15(2)13-18(17)22(24)28/h9-10,13,16H,3-8,11-12,14H2,1-2H3
InChIKeyUXDZJKRBLGSGGX-UHFFFAOYSA-N
XLogP2.71
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 55303964
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55315017
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375282
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-indol-1-ylpropanoate
CID 55378755
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392382
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30391713
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822123
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30393806
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30792260
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816578
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 60551623

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46816551) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is CCN(C(=O)COC(=O)CCN1C(=O)c2ccc(C)cc2C1=O)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UXDZJKRBLGSGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-3-23(16-7-5-4-6-8-16)19(25)14-29-20(26)11-12-24-21(27)17-10-9-15(2)13-18(17)22(24)28/h9-10,13,16H,3-8,11-12,14H2,1-2H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 400.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46816551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).