[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C23H24N2O6 — CID 2454464

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccccc3)cc2C1=O
InChIInChI=1S/C23H24N2O6/c1-30-13-5-12-25-21(27)18-9-8-17(14-19(18)22(25)28)23(29)31-15-20(26)24-11-10-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,24,26)
InChIKeyDHKBOYCZVWNVRG-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.83
Rot. Bonds10

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

[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2454464) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2454464
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccccc3)cc2C1=O
InChIInChI=1S/C23H24N2O6/c1-30-13-5-12-25-21(27)18-9-8-17(14-19(18)22(25)28)23(29)31-15-20(26)24-11-10-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,24,26)
InChIKeyDHKBOYCZVWNVRG-UHFFFAOYSA-N
XLogP1.83
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
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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Related Compounds

[(2-Phenylethyl)carbamoyl]methyl 3,4-dimethylbenzoate
CID 2715809
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
CID 4121931
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate
CID 4802847
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510799
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
2-(4-methylphenyl)-2-oxoethyl N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]glycinate
CID 2898064
2-(2-Methoxyethyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 2208969
(1,3-Dioxoisoindolin-2-yl)methyl 2-(((benzyloxy)carbonyl)amino)propanoate
CID 660529
[2-(Dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2499204
2-Benzyloxycarbonylamino-3-methyl-pentanoic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester
CID 3844891
(2-Benzamido-2-oxoethyl) 2,4,6-trimethylbenzoate
CID 7472903

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 2454464) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccccc3)cc2C1=O.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DHKBOYCZVWNVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-30-13-5-12-25-21(27)18-9-8-17(14-19(18)22(25)28)23(29)31-15-20(26)24-11-10-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,24,26).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2454464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).