[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C23H25N3O5 — CID 46793259

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1)C(C)C
InChIInChI=1S/C23H25N3O5/c1-5-26(14(2)3)17-9-7-16(8-10-17)24-20(27)13-31-23(30)15-6-11-18-19(12-15)22(29)25(4)21(18)28/h6-12,14H,5,13H2,1-4H3,(H,24,27)
InChIKeyBTKOQMDLGSXBJQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.94
Rot. Bonds7

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 46793259) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID46793259
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1)C(C)C
InChIInChI=1S/C23H25N3O5/c1-5-26(14(2)3)17-9-7-16(8-10-17)24-20(27)13-31-23(30)15-6-11-18-19(12-15)22(29)25(4)21(18)28/h6-12,14H,5,13H2,1-4H3,(H,24,27)
InChIKeyBTKOQMDLGSXBJQ-UHFFFAOYSA-N
XLogP2.94
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46519873
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316710
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535814
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55377310
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3568581
[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905146
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 55502829
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118695
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2425007
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 55378858

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 46793259) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is CCN(c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BTKOQMDLGSXBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-5-26(14(2)3)17-9-7-16(8-10-17)24-20(27)13-31-23(30)15-6-11-18-19(12-15)22(29)25(4)21(18)28/h6-12,14H,5,13H2,1-4H3,(H,24,27).
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 46793259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).