[2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate

C19H17N3O3 — CID 75434284

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H17N3O3/c1-14-4-2-3-5-17(14)21-18(23)12-25-19(24)15-6-8-16(9-7-15)22-11-10-20-13-22/h2-11,13H,12H2,1H3,(H,21,23)
InChIKeyLFWKLPCKWWMARW-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.98
Rot. Bonds5

About [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate

[2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate (PubChem CID 75434284) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate
PubChem CID75434284
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H17N3O3/c1-14-4-2-3-5-17(14)21-18(23)12-25-19(24)15-6-8-16(9-7-15)22-11-10-20-13-22/h2-11,13H,12H2,1H3,(H,21,23)
InChIKeyLFWKLPCKWWMARW-UHFFFAOYSA-N
XLogP2.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
2-(2-imidazol-1-ylphenoxy)-N-(2-methylphenyl)acetamide
CID 166221787
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059156
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678252
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23999305
2-(4-imidazol-1-ylphenoxy)-N-[2-(iodomethyl)phenyl]acetamide
CID 89365128
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
N-(2-aminophenyl)-4-imidazol-1-ylbenzamide
CID 110484015

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate (CID 75434284) is [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate?
The InChIKey is LFWKLPCKWWMARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-14-4-2-3-5-17(14)21-18(23)12-25-19(24)15-6-8-16(9-7-15)22-11-10-20-13-22/h2-11,13H,12H2,1H3,(H,21,23).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate has a molecular weight of 335.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate is sourced from PubChem (CID 75434284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).