5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid

C15H21NO3 — CID 112517138

IUPAC5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid
SMILESCCc1cccc(C)c1NC(=O)C(C)CCC(=O)O
InChIInChI=1S/C15H21NO3/c1-4-12-7-5-6-10(2)14(12)16-15(19)11(3)8-9-13(17)18/h5-7,11H,4,8-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyVDKNXUXVPDNUSL-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.00
Rot. Bonds6

About 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid

5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid (PubChem CID 112517138) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid
PubChem CID112517138
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid
SMILESCCc1cccc(C)c1NC(=O)C(C)CCC(=O)O
InChIInChI=1S/C15H21NO3/c1-4-12-7-5-6-10(2)14(12)16-15(19)11(3)8-9-13(17)18/h5-7,11H,4,8-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyVDKNXUXVPDNUSL-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-methylpentanamide
CID 2890749
N-(2,6-diethylphenyl)-2-methylpentanamide
CID 2952555
(2R)-2-amino-N-(2-ethyl-6-methylphenyl)-3-methylbutanamide
CID 79011736
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
(2R)-2-amino-N-(2-ethyl-6-methylphenyl)-2-phenylacetamide
CID 61148140
4-amino-5-(2-methyl-6-propan-2-ylanilino)-5-oxopentanoic acid
CID 64895201
(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 28508827
(E)-N,N'-bis(2-ethyl-6-methylphenyl)but-2-enediamide
CID 17407260
N-(2-ethyl-6-methylphenyl)-4-oxopentanamide
CID 11839711
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethyl-6-methylphenyl)-3-methylbutanamide
CID 7081327
N-(2,6-dimethylphenyl)-2-methylpropanamide;yttrium
CID 158388394

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid (CID 112517138) is 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid is CCc1cccc(C)c1NC(=O)C(C)CCC(=O)O.
What is the InChIKey of 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid?
The InChIKey is VDKNXUXVPDNUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-12-7-5-6-10(2)14(12)16-15(19)11(3)8-9-13(17)18/h5-7,11H,4,8-9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid?
5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-6-methylanilino)-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 112517138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).