[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate

C21H19NO3 — CID 7796123

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c(C)c1
InChIInChI=1S/C21H19NO3/c1-14-7-10-19(15(2)11-14)21(24)25-13-20(23)22-18-9-8-16-5-3-4-6-17(16)12-18/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyDEOHKQJVTGGQPA-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.25
Rot. Bonds4

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 7796123) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID7796123
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c(C)c1
InChIInChI=1S/C21H19NO3/c1-14-7-10-19(15(2)11-14)21(24)25-13-20(23)22-18-9-8-16-5-3-4-6-17(16)12-18/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyDEOHKQJVTGGQPA-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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926668
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854981
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149341
ethyl 2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]benzoate
CID 7694825
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530967
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate (CID 7796123) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c(C)c1.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is DEOHKQJVTGGQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14-7-10-19(15(2)11-14)21(24)25-13-20(23)22-18-9-8-16-5-3-4-6-17(16)12-18/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate 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-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 7796123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).