[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C22H22N2O5 — CID 8926796

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O5/c1-3-23(13-16-9-5-4-6-10-16)19(25)14-29-22(28)15(2)24-20(26)17-11-7-8-12-18(17)21(24)27/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1
InChIKeyFKEYGEDZYIQCNA-OAHLLOKOSA-N
MW394.43 g/mol
LogP2.26
Rot. Bonds7

About [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926796) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926796
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O5/c1-3-23(13-16-9-5-4-6-10-16)19(25)14-29-22(28)15(2)24-20(26)17-11-7-8-12-18(17)21(24)27/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1
InChIKeyFKEYGEDZYIQCNA-OAHLLOKOSA-N
XLogP2.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55324923
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816430
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55324811
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8569937
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305828
benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid
CID 90232337
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788851
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2391654
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318356

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926796) is [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is CCN(Cc1ccccc1)C(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is FKEYGEDZYIQCNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-23(13-16-9-5-4-6-10-16)19(25)14-29-22(28)15(2)24-20(26)17-11-7-8-12-18(17)21(24)27/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 394.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).