[1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate

C16H23NO3 — CID 18169670

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate
SMILESCCCNC(=O)C(C)OC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H23NO3/c1-6-7-17-15(18)13(5)20-16(19)14-11(3)8-10(2)9-12(14)4/h8-9,13H,6-7H2,1-5H3,(H,17,18)
InChIKeyKLZQDBOGJSREKL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.68
Rot. Bonds5

About [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate

[1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate (PubChem CID 18169670) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate
PubChem CID18169670
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate
SMILESCCCNC(=O)C(C)OC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H23NO3/c1-6-7-17-15(18)13(5)20-16(19)14-11(3)8-10(2)9-12(14)4/h8-9,13H,6-7H2,1-5H3,(H,17,18)
InChIKeyKLZQDBOGJSREKL-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958783
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate
CID 61323051
2-O-[(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-O-[(2S)-1-oxo-1-(propylamino)propan-2-yl] pyridine-2,6-dicarboxylate
CID 8884022
2-chloro-N-propyl-2-(2,4,6-trimethylphenyl)acetamide
CID 62226068
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986634
[1-oxo-1-(propylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18092071
2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-propylpropanamide
CID 82917132
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 43048492
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate (CID 18169670) is [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate is CCCNC(=O)C(C)OC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate?
The InChIKey is KLZQDBOGJSREKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-6-7-17-15(18)13(5)20-16(19)14-11(3)8-10(2)9-12(14)4/h8-9,13H,6-7H2,1-5H3,(H,17,18).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate?
[1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate has a molecular weight of 277.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 18169670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).