3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid

C14H19NO3 — CID 82812836

IUPAC3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-15(10-11-8-6-5-7-9-11)12(16)14(2,3)13(17)18/h5-9H,4,10H2,1-3H3,(H,17,18)
InChIKeyKYBUSASKNPRZCP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.15
Rot. Bonds5

About 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid

3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82812836) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82812836
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-15(10-11-8-6-5-7-9-11)12(16)14(2,3)13(17)18/h5-9H,4,10H2,1-3H3,(H,17,18)
InChIKeyKYBUSASKNPRZCP-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.15
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-benzyl-N-ethyl-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108963266
2-amino-N-benzyl-N-ethyl-2-methylpentanamide
CID 60846660
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
4-[benzyl(ethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65297707
2-amino-N-benzyl-N-ethyl-2-methylpentanamide;hydrochloride
CID 119674328
N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108963299
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N-benzyl-N-ethylcarbamoyl chloride
CID 10679448
N-benzyl-N-ethyl-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108963223
methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108963306
N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide
CID 108963251
N-benzyl-N-ethyl-1-phenylcyclopropane-1-carboxamide
CID 113198157

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid (CID 82812836) is 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid is CCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is KYBUSASKNPRZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-15(10-11-8-6-5-7-9-11)12(16)14(2,3)13(17)18/h5-9H,4,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82812836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).