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

C17H17NO4 — CID 2538376

IUPAC[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)NCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-11-14-6-8-15(9-7-14)17(21)22-12-16(20)18-10-13-4-2-1-3-5-13/h1-9,19H,10-12H2,(H,18,20)
InChIKeyULPVTKRDVPOMMG-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.65
Rot. Bonds6

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

[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2538376) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2538376
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)NCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-11-14-6-8-15(9-7-14)17(21)22-12-16(20)18-10-13-4-2-1-3-5-13/h1-9,19H,10-12H2,(H,18,20)
InChIKeyULPVTKRDVPOMMG-UHFFFAOYSA-N
XLogP1.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538197
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834058
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7501846
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344
[2-(benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2538376) is [2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(COC(=O)c1ccc(CO)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is ULPVTKRDVPOMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-11-14-6-8-15(9-7-14)17(21)22-12-16(20)18-10-13-4-2-1-3-5-13/h1-9,19H,10-12H2,(H,18,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 299.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2538376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).