[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C23H25N3O6 — CID 2463396

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(N(C)C)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O6/c1-25(2)17-8-6-16(7-9-17)24-20(27)14-32-23(30)15-5-10-18-19(13-15)22(29)26(21(18)28)11-4-12-31-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,27)
InChIKeyCFLLMUSGRNKTLI-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.18
Rot. Bonds9

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2463396) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2463396
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(N(C)C)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O6/c1-25(2)17-8-6-16(7-9-17)24-20(27)14-32-23(30)15-5-10-18-19(13-15)22(29)26(21(18)28)11-4-12-31-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,27)
InChIKeyCFLLMUSGRNKTLI-UHFFFAOYSA-N
XLogP2.18
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 2463396) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(N(C)C)cc3)cc2C1=O.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is CFLLMUSGRNKTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-25(2)17-8-6-16(7-9-17)24-20(27)14-32-23(30)15-5-10-18-19(13-15)22(29)26(21(18)28)11-4-12-31-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,27).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2463396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).