[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate

C19H22N2O3 — CID 23971950

IUPAC[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C19H22N2O3/c1-4-14-7-5-6-12(2)17(14)21-18(22)13(3)24-19(23)15-8-10-16(20)11-9-15/h5-11,13H,4,20H2,1-3H3,(H,21,22)
InChIKeyRKELJRSAGSXBIL-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.32
Rot. Bonds5

About [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate

[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 23971950) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID23971950
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C19H22N2O3/c1-4-14-7-5-6-12(2)17(14)21-18(22)13(3)24-19(23)15-8-10-16(20)11-9-15/h5-11,13H,4,20H2,1-3H3,(H,21,22)
InChIKeyRKELJRSAGSXBIL-UHFFFAOYSA-N
XLogP3.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 4257505
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23773852
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 5078515
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23943934
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 5007117
2-(3-aminophenoxy)-N-(2-ethyl-6-methylphenyl)propanamide
CID 82027609
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 7709692
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 17419619
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate (CID 23971950) is [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate is CCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc(N)cc1.
What is the InChIKey of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is RKELJRSAGSXBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-14-7-5-6-12(2)17(14)21-18(22)13(3)24-19(23)15-8-10-16(20)11-9-15/h5-11,13H,4,20H2,1-3H3,(H,21,22).
What are the key properties of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 326.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 23971950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).