[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate

C22H27NO4 — CID 55423738

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OC(C)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C22H27NO4/c1-16(2)15-26-20-11-7-10-19(14-20)22(25)27-17(3)21(24)23-13-12-18-8-5-4-6-9-18/h4-11,14,16-17H,12-13,15H2,1-3H3,(H,23,24)
InChIKeyMJYZTOLCDYFNEI-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.63
Rot. Bonds9

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate (PubChem CID 55423738) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
PubChem CID55423738
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OC(C)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C22H27NO4/c1-16(2)15-26-20-11-7-10-19(14-20)22(25)27-17(3)21(24)23-13-12-18-8-5-4-6-9-18/h4-11,14,16-17H,12-13,15H2,1-3H3,(H,23,24)
InChIKeyMJYZTOLCDYFNEI-UHFFFAOYSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 9061188
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
CID 18091178
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194215
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194216
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957800
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55568329
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9383357
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9383358
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957831
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309963
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenylmethoxybenzoate
CID 7299042
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 55420830

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate (CID 55423738) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)OC(C)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate?
The InChIKey is MJYZTOLCDYFNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16(2)15-26-20-11-7-10-19(14-20)22(25)27-17(3)21(24)23-13-12-18-8-5-4-6-9-18/h4-11,14,16-17H,12-13,15H2,1-3H3,(H,23,24).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate has a molecular weight of 369.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 55423738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).