[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate

C17H14N2O4 — CID 23999305

IUPAC[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc2ncoc2c1
InChIInChI=1S/C17H14N2O4/c1-11-4-2-3-5-13(11)19-16(20)9-22-17(21)12-6-7-14-15(8-12)23-10-18-14/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyORTZNITZJMOEEJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.93
Rot. Bonds4

About [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate

[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23999305) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
PubChem CID23999305
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc2ncoc2c1
InChIInChI=1S/C17H14N2O4/c1-11-4-2-3-5-13(11)19-16(20)9-22-17(21)12-6-7-14-15(8-12)23-10-18-14/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyORTZNITZJMOEEJ-UHFFFAOYSA-N
XLogP2.93
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23999281
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706159
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678252
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate
CID 23831576
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23773542

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate (CID 23999305) is [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate is Cc1ccccc1NC(=O)COC(=O)c1ccc2ncoc2c1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is ORTZNITZJMOEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-4-2-3-5-13(11)19-16(20)9-22-17(21)12-6-7-14-15(8-12)23-10-18-14/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate?
[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.93, 4 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] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23999305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).