[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C21H24N2O5 — CID 2499204

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C3CCCCC3)cc2C1=O
InChIInChI=1S/C21H24N2O5/c1-3-11-23-19(25)16-10-9-14(12-17(16)20(23)26)21(27)28-13-18(24)22(2)15-7-5-4-6-8-15/h3,9-10,12,15H,1,4-8,11,13H2,2H3
InChIKeyFTOSPGJHTVXBMN-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.42
Rot. Bonds6

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 2499204) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID2499204
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C3CCCCC3)cc2C1=O
InChIInChI=1S/C21H24N2O5/c1-3-11-23-19(25)16-10-9-14(12-17(16)20(23)26)21(27)28-13-18(24)22(2)15-7-5-4-6-8-15/h3,9-10,12,15H,1,4-8,11,13H2,2H3
InChIKeyFTOSPGJHTVXBMN-UHFFFAOYSA-N
XLogP2.42
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 2499204) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C3CCCCC3)cc2C1=O.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is FTOSPGJHTVXBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-11-23-19(25)16-10-9-14(12-17(16)20(23)26)21(27)28-13-18(24)22(2)15-7-5-4-6-8-15/h3,9-10,12,15H,1,4-8,11,13H2,2H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 2499204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).