[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate

C13H17NO3 — CID 17422299

IUPAC[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N(C)C)c1
InChIInChI=1S/C13H17NO3/c1-9-5-6-10(2)11(7-9)13(16)17-8-12(15)14(3)4/h5-7H,8H2,1-4H3
InChIKeyZCGADVPCYQUFOU-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.55
Rot. Bonds3

About [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate

[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 17422299) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID17422299
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N(C)C)c1
InChIInChI=1S/C13H17NO3/c1-9-5-6-10(2)11(7-9)13(16)17-8-12(15)14(3)4/h5-7H,8H2,1-4H3
InChIKeyZCGADVPCYQUFOU-UHFFFAOYSA-N
XLogP1.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768625
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771227
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567601
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55372467
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55315017
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
iodomethyl 2,5-dimethylbenzoate
CID 23448965
2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate
CID 86937874
[2-(carbamoylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519687
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314984
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314998
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate (CID 17422299) is [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)N(C)C)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is ZCGADVPCYQUFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-5-6-10(2)11(7-9)13(16)17-8-12(15)14(3)4/h5-7H,8H2,1-4H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate?
[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 235.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 17422299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).