[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

C25H22N2O3 — CID 8540007

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C25H22N2O3/c1-18-8-2-3-9-19(18)14-15-27-24(28)17-30-25(29)23-13-7-6-12-22(23)21-11-5-4-10-20(21)16-26/h2-13H,14-15,17H2,1H3,(H,27,28)
InChIKeyBPKOGUBTTACBHP-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.05
Rot. Bonds7

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (PubChem CID 8540007) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
PubChem CID8540007
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C25H22N2O3/c1-18-8-2-3-9-19(18)14-15-27-24(28)17-30-25(29)23-13-7-6-12-22(23)21-11-5-4-10-20(21)16-26/h2-13H,14-15,17H2,1H3,(H,27,28)
InChIKeyBPKOGUBTTACBHP-UHFFFAOYSA-N
XLogP4.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197497
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702055
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806754
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492099
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8701813
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-(2-cyanophenyl)benzoate
CID 9309799
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 9346196
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8539979
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203338
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (CID 8540007) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is Cc1ccccc1CCNC(=O)COC(=O)c1ccccc1-c1ccccc1C#N.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The InChIKey is BPKOGUBTTACBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-18-8-2-3-9-19(18)14-15-27-24(28)17-30-25(29)23-13-7-6-12-22(23)21-11-5-4-10-20(21)16-26/h2-13H,14-15,17H2,1H3,(H,27,28).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 8540007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).