(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate

C17H17NO3 — CID 725026

IUPAC(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C17H17NO3/c1-12-8-9-14(10-13(12)2)17(20)21-11-16(19)18-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyXDRACDQVSRJAET-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.10
Rot. Bonds4

About (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate

(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate (PubChem CID 725026) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
PubChem CID725026
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C17H17NO3/c1-12-8-9-14(10-13(12)2)17(20)21-11-16(19)18-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyXDRACDQVSRJAET-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290674
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563639
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
(2-anilino-2-oxoethyl) 2,4,6-trimethylbenzoate
CID 7472995
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794252
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate (CID 725026) is (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1C.
What is the InChIKey of (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate?
The InChIKey is XDRACDQVSRJAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-8-9-14(10-13(12)2)17(20)21-11-16(19)18-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate?
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate has a molecular weight of 283.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3,4-dimethylbenzoate is sourced from PubChem (CID 725026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).