[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate

C17H17NO4 — CID 7514894

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO4/c1-21-15-9-5-6-13(10-15)11-18-16(19)12-22-17(20)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyISJBXFSJXDWKTJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.17
Rot. Bonds6

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate (PubChem CID 7514894) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
PubChem CID7514894
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO4/c1-21-15-9-5-6-13(10-15)11-18-16(19)12-22-17(20)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyISJBXFSJXDWKTJ-UHFFFAOYSA-N
XLogP2.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188381
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 18122694
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968009
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875944
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960612
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653271
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7277057

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate (CID 7514894) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate is COc1cccc(CNC(=O)COC(=O)c2ccccc2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate?
The InChIKey is ISJBXFSJXDWKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-21-15-9-5-6-13(10-15)11-18-16(19)12-22-17(20)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate has a molecular weight of 299.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate is sourced from PubChem (CID 7514894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).