[2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate

C22H21NO3 — CID 2625274

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
SMILESCc1cccc(C)c1NC(=O)COC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-15-7-5-8-16(2)22(15)23-20(24)14-26-21(25)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-12H,13-14H2,1-2H3,(H,23,24)
InChIKeySTDOJWNLKWFIBT-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.18
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate (PubChem CID 2625274) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
PubChem CID2625274
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
SMILESCc1cccc(C)c1NC(=O)COC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-15-7-5-8-16(2)22(15)23-20(24)14-26-21(25)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-12H,13-14H2,1-2H3,(H,23,24)
InChIKeySTDOJWNLKWFIBT-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2338088
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate
CID 3399745
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-naphthalen-1-ylacetate
CID 9412783
[2-(4-acetamidoanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625330
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983325
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625138
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7664683
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556286
methyl 2-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 2625317
[2-(4-carbamoylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2353518
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983016
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782738

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate (CID 2625274) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate is Cc1cccc(C)c1NC(=O)COC(=O)Cc1cccc2ccccc12.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?
The InChIKey is STDOJWNLKWFIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15-7-5-8-16(2)22(15)23-20(24)14-26-21(25)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-12H,13-14H2,1-2H3,(H,23,24).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate has a molecular weight of 347.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 2625274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).