[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C22H22N2O5 — CID 55375293

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OC(C)C(=O)N(C)c1ccccc1)C2=O
InChIInChI=1S/C22H22N2O5/c1-13-10-11-17-18(12-13)21(27)24(20(17)26)14(2)22(28)29-15(3)19(25)23(4)16-8-6-5-7-9-16/h5-12,14-15H,1-4H3
InChIKeyUBZDCPNKNCULLI-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.57
Rot. Bonds5

About [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55375293) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55375293
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OC(C)C(=O)N(C)c1ccccc1)C2=O
InChIInChI=1S/C22H22N2O5/c1-13-10-11-17-18(12-13)21(27)24(20(17)26)14(2)22(28)29-15(3)19(25)23(4)16-8-6-5-7-9-16/h5-12,14-15H,1-4H3
InChIKeyUBZDCPNKNCULLI-UHFFFAOYSA-N
XLogP2.57
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 55375293) is [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(C(C)C(=O)OC(C)C(=O)N(C)c1ccccc1)C2=O.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UBZDCPNKNCULLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-10-11-17-18(12-13)21(27)24(20(17)26)14(2)22(28)29-15(3)19(25)23(4)16-8-6-5-7-9-16/h5-12,14-15H,1-4H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 394.43 g/mol, XLogP of 2.57, 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-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55375293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).