[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

C18H19FN2O3 — CID 2519085

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C18H19FN2O3/c1-12-4-7-14(10-16(12)19)20-17(22)11-24-18(23)13-5-8-15(9-6-13)21(2)3/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyQCQGUGBGFYULKL-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.00
Rot. Bonds5

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 2519085) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID2519085
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C18H19FN2O3/c1-12-4-7-14(10-16(12)19)20-17(22)11-24-18(23)13-5-8-15(9-6-13)21(2)3/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyQCQGUGBGFYULKL-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646803
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628078
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706593
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (CID 2519085) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is QCQGUGBGFYULKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12-4-7-14(10-16(12)19)20-17(22)11-24-18(23)13-5-8-15(9-6-13)21(2)3/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 330.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 2519085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).