[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C19H19N3O5 — CID 7763694

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESN#CC1(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C19H19N3O5/c20-12-19(8-4-1-5-9-19)21-15(23)11-27-16(24)10-22-17(25)13-6-2-3-7-14(13)18(22)26/h2-3,6-7H,1,4-5,8-11H2,(H,21,23)
InChIKeyBLPRLTVFFFQYAT-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.17
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7763694) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID7763694
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESN#CC1(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C19H19N3O5/c20-12-19(8-4-1-5-9-19)21-15(23)11-27-16(24)10-22-17(25)13-6-2-3-7-14(13)18(22)26/h2-3,6-7H,1,4-5,8-11H2,(H,21,23)
InChIKeyBLPRLTVFFFQYAT-UHFFFAOYSA-N
XLogP1.17
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.17
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

Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclopentylcarbamoyl-propyl ester
CID 6487553
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7959031
2-(4-methylphenyl)-2-oxoethyl N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]glycinate
CID 2898064
Ethyl phthalimidoacetate
CID 95202
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2387385
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2412102
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl [(4-tert-butylbenzoyl)amino]acetate
CID 3716943

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 7763694) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is N#CC1(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is BLPRLTVFFFQYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c20-12-19(8-4-1-5-9-19)21-15(23)11-27-16(24)10-22-17(25)13-6-2-3-7-14(13)18(22)26/h2-3,6-7H,1,4-5,8-11H2,(H,21,23).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 369.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7763694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).