[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

C25H22N2O3 — CID 7522796

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccccc2-c2ccccc2C#N)cc1
InChIInChI=1S/C25H22N2O3/c1-18-11-13-19(14-12-18)16-27(2)24(28)17-30-25(29)23-10-6-5-9-22(23)21-8-4-3-7-20(21)15-26/h3-14H,16-17H2,1-2H3
InChIKeyQDAMJTOWLGNUBG-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.35
Rot. Bonds6

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (PubChem CID 7522796) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
PubChem CID7522796
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccccc2-c2ccccc2C#N)cc1
InChIInChI=1S/C25H22N2O3/c1-18-11-13-19(14-12-18)16-27(2)24(28)17-30-25(29)23-10-6-5-9-22(23)21-8-4-3-7-20(21)15-26/h3-14H,16-17H2,1-2H3
InChIKeyQDAMJTOWLGNUBG-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(cyanomethyl)benzoate
CID 30557430
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953704
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702185
[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate
CID 177386647
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8540007
(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7522795
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2476891
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 46790237
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702055

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (CID 7522796) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccccc2-c2ccccc2C#N)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The InChIKey is QDAMJTOWLGNUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-18-11-13-19(14-12-18)16-27(2)24(28)17-30-25(29)23-10-6-5-9-22(23)21-8-4-3-7-20(21)15-26/h3-14H,16-17H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7522796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).