[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate

C21H19NO3 — CID 7980751

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3ccccc3c2)c(C)c1
InChIInChI=1S/C21H19NO3/c1-14-7-10-19(15(2)11-14)22-20(23)13-25-21(24)18-9-8-16-5-3-4-6-17(16)12-18/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyCJILFZMRNAQYOI-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.25
Rot. Bonds4

About [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate

[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate (PubChem CID 7980751) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
PubChem CID7980751
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3ccccc3c2)c(C)c1
InChIInChI=1S/C21H19NO3/c1-14-7-10-19(15(2)11-14)22-20(23)13-25-21(24)18-9-8-16-5-3-4-6-17(16)12-18/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyCJILFZMRNAQYOI-UHFFFAOYSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507285
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] naphthalene-2-carboxylate
CID 7698478
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796123
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 8002313
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744467
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23915588
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808353
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723823
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628830
[2-(tert-butylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507385

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate (CID 7980751) is [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3ccccc3c2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate?
The InChIKey is CJILFZMRNAQYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14-7-10-19(15(2)11-14)22-20(23)13-25-21(24)18-9-8-16-5-3-4-6-17(16)12-18/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate is sourced from PubChem (CID 7980751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).