[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate

C15H21NO3 — CID 84603861

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate
SMILESCc1cccc(NC(=O)COC(=O)CCC(C)C)c1
InChIInChI=1S/C15H21NO3/c1-11(2)7-8-15(18)19-10-14(17)16-13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyCUPPRSJZRRHEKA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.91
Rot. Bonds6

About [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate

[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate (PubChem CID 84603861) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate
PubChem CID84603861
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate
SMILESCc1cccc(NC(=O)COC(=O)CCC(C)C)c1
InChIInChI=1S/C15H21NO3/c1-11(2)7-8-15(18)19-10-14(17)16-13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyCUPPRSJZRRHEKA-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
[2-(3-methylanilino)-2-oxoethyl] 4-(2-ethylanilino)-4-oxobutanoate
CID 9067637
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
[2-(3-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803920
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 78762583
[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate
CID 84603394
[2-(3-methylanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7606225
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867150
[2-(3-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238266
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(3-methylanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7523992

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate (CID 84603861) is [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate is Cc1cccc(NC(=O)COC(=O)CCC(C)C)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate?
The InChIKey is CUPPRSJZRRHEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)7-8-15(18)19-10-14(17)16-13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate?
[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate has a molecular weight of 263.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate is sourced from PubChem (CID 84603861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).