4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid

C15H21NO3 — CID 103497969

IUPAC4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCCN(C(=O)C(C)C(C)C(=O)O)c1cccc(C)c1
InChIInChI=1S/C15H21NO3/c1-5-16(13-8-6-7-10(2)9-13)14(17)11(3)12(4)15(18)19/h6-9,11-12H,5H2,1-4H3,(H,18,19)
InChIKeyGHQPXSXZICWXNR-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds5

About 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497969) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497969
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCCN(C(=O)C(C)C(C)C(=O)O)c1cccc(C)c1
InChIInChI=1S/C15H21NO3/c1-5-16(13-8-6-7-10(2)9-13)14(17)11(3)12(4)15(18)19/h6-9,11-12H,5H2,1-4H3,(H,18,19)
InChIKeyGHQPXSXZICWXNR-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-ethyl-3-methyl-N-(3-methylphenyl)butanamide
CID 22690792
N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide
CID 107023755
2-bromo-N-ethyl-N-(3-methylphenyl)butanamide
CID 25219729
N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605
2-[[ethyl-(3-methylphenyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61208845
N-ethyl-N-(3-methylphenyl)-3-phenylbutanamide
CID 21488716
2,2,2-trichloro-N-ethyl-N-(3-methylphenyl)acetamide
CID 533177
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
N-ethyl-N,2-bis(3-methylphenyl)acetamide
CID 113099036
2-(N-acetyl-3-methylanilino)-N-ethyl-N-(3-methylphenyl)acetamide
CID 113167645
2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 112684612
N-ethyl-N-(3-methylphenyl)cyclohexanecarboxamide
CID 533210

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103497969) is 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid is CCN(C(=O)C(C)C(C)C(=O)O)c1cccc(C)c1.
What is the InChIKey of 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is GHQPXSXZICWXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-16(13-8-6-7-10(2)9-13)14(17)11(3)12(4)15(18)19/h6-9,11-12H,5H2,1-4H3,(H,18,19).
What are the key properties of 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).