[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate

C17H17NO5 — CID 7776937

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C17H17NO5/c1-22-15-4-2-3-12(9-15)10-18-16(20)11-23-17(21)13-5-7-14(19)8-6-13/h2-9,19H,10-11H2,1H3,(H,18,20)
InChIKeyQBNRWJGBERIWCO-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.87
Rot. Bonds6

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 7776937) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID7776937
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C17H17NO5/c1-22-15-4-2-3-12(9-15)10-18-16(20)11-23-17(21)13-5-7-14(19)8-6-13/h2-9,19H,10-11H2,1H3,(H,18,20)
InChIKeyQBNRWJGBERIWCO-UHFFFAOYSA-N
XLogP1.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[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] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188381
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133481
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzamide
CID 7931288
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960612
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18075850

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate (CID 7776937) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate is COc1cccc(CNC(=O)COC(=O)c2ccc(O)cc2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is QBNRWJGBERIWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-15-4-2-3-12(9-15)10-18-16(20)11-23-17(21)13-5-7-14(19)8-6-13/h2-9,19H,10-11H2,1H3,(H,18,20).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 315.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 7776937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).