[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C20H22N2O5 — CID 46794422

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)C2CC=CCC2C1=O)C(=O)N(C)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-13(18(24)21(2)14-8-4-3-5-9-14)27-17(23)12-22-19(25)15-10-6-7-11-16(15)20(22)26/h3-9,13,15-16H,10-12H2,1-2H3
InChIKeyPNFMHALGBLNZKX-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.53
Rot. Bonds5

About [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 46794422) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID46794422
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)C2CC=CCC2C1=O)C(=O)N(C)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-13(18(24)21(2)14-8-4-3-5-9-14)27-17(23)12-22-19(25)15-10-6-7-11-16(15)20(22)26/h3-9,13,15-16H,10-12H2,1-2H3
InChIKeyPNFMHALGBLNZKX-UHFFFAOYSA-N
XLogP1.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.53
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 [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 46794422) is [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is CC(OC(=O)CN1C(=O)C2CC=CCC2C1=O)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is PNFMHALGBLNZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(18(24)21(2)14-8-4-3-5-9-14)27-17(23)12-22-19(25)15-10-6-7-11-16(15)20(22)26/h3-9,13,15-16H,10-12H2,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 370.41 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 46794422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).