3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid

C13H17NO3 — CID 114896860

IUPAC3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid
SMILESCCN(C(=O)C(C)C(=O)O)c1ccccc1C
InChIInChI=1S/C13H17NO3/c1-4-14(12(15)10(3)13(16)17)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,16,17)
InChIKeyVKKYWCUVNVEYPU-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.07
Rot. Bonds4

About 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid

3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114896860) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114896860
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid
SMILESCCN(C(=O)C(C)C(=O)O)c1ccccc1C
InChIInChI=1S/C13H17NO3/c1-4-14(12(15)10(3)13(16)17)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,16,17)
InChIKeyVKKYWCUVNVEYPU-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-diethyl-N,N'-bis(2-methylphenyl)-2-phenylpropanediamide
CID 3396233
N-ethyl-2,2-difluoro-N-(2-methylphenyl)acetamide
CID 103515266
2,2-dichloro-N-ethyl-N-(2-methylphenyl)acetamide
CID 3338024
N-ethyl-2-methyl-N-(2-methylphenyl)pentanamide
CID 2890658
N-ethyl-2-methyl-3-(methylamino)-N-(2-methylphenyl)propanamide
CID 79196148
2-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467078
(2S)-2-amino-N-ethyl-N-(2-methylphenyl)-3-phenylpropanamide
CID 61148945
(2R)-2-(N-ethyl-2-methylanilino)propanoic acid
CID 124509883
N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylphenyl)butanamide
CID 76925161
N'-ethyl-N'-(2-methylphenyl)-N-propan-2-yloxamide
CID 47332754
(2R)-2-[[ethyl-(2-methylphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80749854
2-[ethyl-[ethyl-(2-methylphenyl)carbamoyl]amino]acetic acid
CID 61184616

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid (CID 114896860) is 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid is CCN(C(=O)C(C)C(=O)O)c1ccccc1C.
What is the InChIKey of 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is VKKYWCUVNVEYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-14(12(15)10(3)13(16)17)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid?
3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114896860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).