[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

C25H22N2O3 — CID 8702185

IUPAC[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESC[C@@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C25H22N2O3/c1-18(19-10-4-3-5-11-19)27(2)24(28)17-30-25(29)23-15-9-8-14-22(23)21-13-7-6-12-20(21)16-26/h3-15,18H,17H2,1-2H3/t18-/m0/s1
InChIKeyJHUJRYSROKUYNQ-SFHVURJKSA-N
MW398.46 g/mol
LogP4.60
Rot. Bonds6

About [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (PubChem CID 8702185) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
PubChem CID8702185
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESC[C@@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C25H22N2O3/c1-18(19-10-4-3-5-11-19)27(2)24(28)17-30-25(29)23-15-9-8-14-22(23)21-13-7-6-12-20(21)16-26/h3-15,18H,17H2,1-2H3/t18-/m0/s1
InChIKeyJHUJRYSROKUYNQ-SFHVURJKSA-N
XLogP4.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate with MolForge

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Related Compounds

2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374904
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522796
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702055
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066831
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857915
[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate
CID 177386647
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509415
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487236

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (CID 8702185) is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is C[C@@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1-c1ccccc1C#N.
What is the InChIKey of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The InChIKey is JHUJRYSROKUYNQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-18(19-10-4-3-5-11-19)27(2)24(28)17-30-25(29)23-15-9-8-14-22(23)21-13-7-6-12-20(21)16-26/h3-15,18H,17H2,1-2H3/t18-/m0/s1.
What are the key properties of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 8702185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).