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

C17H17NO4 — CID 2538226

IUPAC[2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCN(C(=O)COC(=O)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C17H17NO4/c1-18(15-5-3-2-4-6-15)16(20)12-22-17(21)14-9-7-13(11-19)8-10-14/h2-10,19H,11-12H2,1H3
InChIKeySHPSYSHYJMICIL-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.00
Rot. Bonds5

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

[2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2538226) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2538226
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCN(C(=O)COC(=O)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C17H17NO4/c1-18(15-5-3-2-4-6-15)16(20)12-22-17(21)14-9-7-13(11-19)8-10-14/h2-10,19H,11-12H2,1H3
InChIKeySHPSYSHYJMICIL-UHFFFAOYSA-N
XLogP2.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2538226) is [2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is CN(C(=O)COC(=O)c1ccc(CO)cc1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is SHPSYSHYJMICIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-18(15-5-3-2-4-6-15)16(20)12-22-17(21)14-9-7-13(11-19)8-10-14/h2-10,19H,11-12H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 299.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2538226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).