[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate

C17H17ClN2O3 — CID 7671109

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-11-7-8-12(9-14(11)18)20-16(21)10-23-17(22)13-5-3-4-6-15(13)19-2/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyASONFLIXAPSADP-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.49
Rot. Bonds5

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 7671109) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID7671109
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-11-7-8-12(9-14(11)18)20-16(21)10-23-17(22)13-5-3-4-6-15(13)19-2/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyASONFLIXAPSADP-UHFFFAOYSA-N
XLogP3.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542848
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224212
[2-(4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542886
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953752
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542958
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235492
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3694895
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7372998

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate (CID 7671109) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is ASONFLIXAPSADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-11-7-8-12(9-14(11)18)20-16(21)10-23-17(22)13-5-3-4-6-15(13)19-2/h3-9,19H,10H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 332.79 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 7671109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).