[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C17H17NO4 — CID 2538290

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H17NO4/c1-12-4-2-3-5-15(12)18-16(20)11-22-17(21)14-8-6-13(10-19)7-9-14/h2-9,19H,10-11H2,1H3,(H,18,20)
InChIKeyHZHLPSVUZFMFRQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.28
Rot. Bonds5

About [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2538290) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2538290
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H17NO4/c1-12-4-2-3-5-15(12)18-16(20)11-22-17(21)14-8-6-13(10-19)7-9-14/h2-9,19H,10-11H2,1H3,(H,18,20)
InChIKeyHZHLPSVUZFMFRQ-UHFFFAOYSA-N
XLogP2.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538432
2-[4-(hydroxymethyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 28561557
[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678252
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059156
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871910
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706159
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2538290) is [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(CO)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is HZHLPSVUZFMFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12-4-2-3-5-15(12)18-16(20)11-22-17(21)14-8-6-13(10-19)7-9-14/h2-9,19H,10-11H2,1H3,(H,18,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 299.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2538290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).