[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C22H26N2O5 — CID 24980660

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H26N2O5/c1-13(2)15-10-6-7-14(3)20(15)23-18(25)12-29-19(26)11-24-21(27)16-8-4-5-9-17(16)22(24)28/h4-7,10,13,16-17H,8-9,11-12H2,1-3H3,(H,23,25)
InChIKeyGAZBRVICKGDTDV-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.55
Rot. Bonds6

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 24980660) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID24980660
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H26N2O5/c1-13(2)15-10-6-7-14(3)20(15)23-18(25)12-29-19(26)11-24-21(27)16-8-4-5-9-17(16)22(24)28/h4-7,10,13,16-17H,8-9,11-12H2,1-3H3,(H,23,25)
InChIKeyGAZBRVICKGDTDV-UHFFFAOYSA-N
XLogP2.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
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-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 24980660) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is GAZBRVICKGDTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13(2)15-10-6-7-14(3)20(15)23-18(25)12-29-19(26)11-24-21(27)16-8-4-5-9-17(16)22(24)28/h4-7,10,13,16-17H,8-9,11-12H2,1-3H3,(H,23,25).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 398.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 24980660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).