[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate

C19H21NO3 — CID 7796082

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C19H21NO3/c1-12-6-5-7-16(11-12)20-18(21)15(4)23-19(22)17-9-8-13(2)10-14(17)3/h5-11,15H,1-4H3,(H,20,21)/t15-/m0/s1
InChIKeyDJEJUCQISKCGOT-HNNXBMFYSA-N
MW311.38 g/mol
LogP3.80
Rot. Bonds4

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate (PubChem CID 7796082) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
PubChem CID7796082
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C19H21NO3/c1-12-6-5-7-16(11-12)20-18(21)15(4)23-19(22)17-9-8-13(2)10-14(17)3/h5-11,15H,1-4H3,(H,20,21)/t15-/m0/s1
InChIKeyDJEJUCQISKCGOT-HNNXBMFYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373079
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 8647619
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate (CID 7796082) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)cc2C)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The InChIKey is DJEJUCQISKCGOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-6-5-7-16(11-12)20-18(21)15(4)23-19(22)17-9-8-13(2)10-14(17)3/h5-11,15H,1-4H3,(H,20,21)/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate is sourced from PubChem (CID 7796082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).