[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C26H29N3O6 — CID 55309184

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(N4CCCCC4)cc3)cc2C1=O
InChIInChI=1S/C26H29N3O6/c1-34-15-5-14-29-24(31)21-11-6-18(16-22(21)25(29)32)26(33)35-17-23(30)27-19-7-9-20(10-8-19)28-12-3-2-4-13-28/h6-11,16H,2-5,12-15,17H2,1H3,(H,27,30)
InChIKeyWUXXTXFOVFNKGS-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.10
Rot. Bonds9

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55309184) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID55309184
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(N4CCCCC4)cc3)cc2C1=O
InChIInChI=1S/C26H29N3O6/c1-34-15-5-14-29-24(31)21-11-6-18(16-22(21)25(29)32)26(33)35-17-23(30)27-19-7-9-20(10-8-19)28-12-3-2-4-13-28/h6-11,16H,2-5,12-15,17H2,1H3,(H,27,30)
InChIKeyWUXXTXFOVFNKGS-UHFFFAOYSA-N
XLogP3.10
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.10
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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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178780
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639445
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639444
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570
[2-(1-adamantylamino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178885
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]azepane-1-carboxamide
CID 108873671
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55355976
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
CID 7378641
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738458
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 55309184) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(N4CCCCC4)cc3)cc2C1=O.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WUXXTXFOVFNKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-34-15-5-14-29-24(31)21-11-6-18(16-22(21)25(29)32)26(33)35-17-23(30)27-19-7-9-20(10-8-19)28-12-3-2-4-13-28/h6-11,16H,2-5,12-15,17H2,1H3,(H,27,30).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55309184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).