butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate

C15H21NO4 — CID 65453910

IUPACbutyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate
SMILESCCCCOC(=O)COc1c(C)cc(C(N)=O)cc1C
InChIInChI=1S/C15H21NO4/c1-4-5-6-19-13(17)9-20-14-10(2)7-12(15(16)18)8-11(14)3/h7-8H,4-6,9H2,1-3H3,(H2,16,18)
InChIKeyBWNCSKCUXNCURW-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.12
Rot. Bonds7

About butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate

butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate (PubChem CID 65453910) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate
PubChem CID65453910
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebutyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate
SMILESCCCCOC(=O)COc1c(C)cc(C(N)=O)cc1C
InChIInChI=1S/C15H21NO4/c1-4-5-6-19-13(17)9-20-14-10(2)7-12(15(16)18)8-11(14)3/h7-8H,4-6,9H2,1-3H3,(H2,16,18)
InChIKeyBWNCSKCUXNCURW-UHFFFAOYSA-N
XLogP2.12
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
CID 112621145
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
CID 65470204
4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide
CID 65471566
4-butoxy-3,5-diiodobenzamide
CID 24834301
propyl 2-(2,6-dimethylphenoxy)acetate
CID 71628034
4-butoxy-3,5-dimethoxybenzamide
CID 3027029
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate
CID 71097490
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
3,5-di(pentadecoxy)benzamide
CID 69275649
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate?
The IUPAC name of butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate (CID 65453910) is butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate?
The canonical SMILES for butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate is CCCCOC(=O)COc1c(C)cc(C(N)=O)cc1C.
What is the InChIKey of butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate?
The InChIKey is BWNCSKCUXNCURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-5-6-19-13(17)9-20-14-10(2)7-12(15(16)18)8-11(14)3/h7-8H,4-6,9H2,1-3H3,(H2,16,18).
What are the key properties of butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate?
butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate has a molecular weight of 279.34 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 65453910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).