[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate

C18H19NO4 — CID 42969454

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)NCc2ccccc2)c(O)c1
InChIInChI=1S/C18H19NO4/c1-12-8-9-15(16(20)10-12)18(22)23-13(2)17(21)19-11-14-6-4-3-5-7-14/h3-10,13,20H,11H2,1-2H3,(H,19,21)
InChIKeyQZGSEMWWOMGZLT-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.56
Rot. Bonds5

About [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate

[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (PubChem CID 42969454) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
PubChem CID42969454
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)NCc2ccccc2)c(O)c1
InChIInChI=1S/C18H19NO4/c1-12-8-9-15(16(20)10-12)18(22)23-13(2)17(21)19-11-14-6-4-3-5-7-14/h3-10,13,20H,11H2,1-2H3,(H,19,21)
InChIKeyQZGSEMWWOMGZLT-UHFFFAOYSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567707
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
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[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
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[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567381
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504742
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568062
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (CID 42969454) is [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)NCc2ccccc2)c(O)c1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The InChIKey is QZGSEMWWOMGZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-8-9-15(16(20)10-12)18(22)23-13(2)17(21)19-11-14-6-4-3-5-7-14/h3-10,13,20H,11H2,1-2H3,(H,19,21).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate has a molecular weight of 313.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 42969454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).