[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C20H22N2O5 — CID 4788365

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCc1ccc(CNC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-13-6-8-14(9-7-13)10-21-17(23)12-27-18(24)11-22-19(25)15-4-2-3-5-16(15)20(22)26/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,21,23)
InChIKeyIECQJDHZFPLEGC-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.11
Rot. Bonds6

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 4788365) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID4788365
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCc1ccc(CNC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-13-6-8-14(9-7-13)10-21-17(23)12-27-18(24)11-22-19(25)15-4-2-3-5-16(15)20(22)26/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,21,23)
InChIKeyIECQJDHZFPLEGC-UHFFFAOYSA-N
XLogP1.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.11
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-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 4788365) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is Cc1ccc(CNC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is IECQJDHZFPLEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-6-8-14(9-7-13)10-21-17(23)12-27-18(24)11-22-19(25)15-4-2-3-5-16(15)20(22)26/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,21,23).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 370.41 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4788365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).