[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

C22H27BrN2O5 — CID 55375708

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)C1C
InChIInChI=1S/C22H27BrN2O5/c1-13-5-3-6-18(14(13)2)24-19(26)12-30-20(27)7-4-10-25-21(28)16-9-8-15(23)11-17(16)22(25)29/h8-9,11,13-14,18H,3-7,10,12H2,1-2H3,(H,24,26)
InChIKeyVQTXTQMWWOFLRI-UHFFFAOYSA-N
MW479.37 g/mol
LogP3.31
Rot. Bonds7

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 55375708) has the molecular formula C22H27BrN2O5 and a molecular weight of 479.37 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID55375708
Molecular FormulaC22H27BrN2O5
Molecular Weight479.37 g/mol
Exact Mass478.11
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)C1C
InChIInChI=1S/C22H27BrN2O5/c1-13-5-3-6-18(14(13)2)24-19(26)12-30-20(27)7-4-10-25-21(28)16-9-8-15(23)11-17(16)22(25)29/h8-9,11,13-14,18H,3-7,10,12H2,1-2H3,(H,24,26)
InChIKeyVQTXTQMWWOFLRI-UHFFFAOYSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363122
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 5024243
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3889339
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 11918533
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 41071299
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 11925622
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 129376627
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclooctylbutanamide
CID 36597584
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375205
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11914464

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (CID 55375708) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is CC1CCCC(NC(=O)COC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is VQTXTQMWWOFLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5/c1-13-5-3-6-18(14(13)2)24-19(26)12-30-20(27)7-4-10-25-21(28)16-9-8-15(23)11-17(16)22(25)29/h8-9,11,13-14,18H,3-7,10,12H2,1-2H3,(H,24,26).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 479.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 55375708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).