[2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C22H22N2O6 — CID 2454681

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2C1=O
InChIInChI=1S/C22H22N2O6/c1-23(16-7-4-3-5-8-16)19(25)14-30-22(28)15-9-10-17-18(13-15)21(27)24(20(17)26)11-6-12-29-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKeyNBBIPRCIJPYSMU-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.14
Rot. Bonds8

About [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

[2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2454681) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2454681
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2C1=O
InChIInChI=1S/C22H22N2O6/c1-23(16-7-4-3-5-8-16)19(25)14-30-22(28)15-9-10-17-18(13-15)21(27)24(20(17)26)11-6-12-29-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKeyNBBIPRCIJPYSMU-UHFFFAOYSA-N
XLogP2.14
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 2454681) is [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2C1=O.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NBBIPRCIJPYSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-23(16-7-4-3-5-8-16)19(25)14-30-22(28)15-9-10-17-18(13-15)21(27)24(20(17)26)11-6-12-29-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2454681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).