[2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate

C16H23NO4 — CID 174941985

IUPAC[2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate
SMILESCCCCOC(=O)C(NCCC)OC(=O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-3-5-12-20-16(19)14(17-11-4-2)21-15(18)13-9-7-6-8-10-13/h6-10,14,17H,3-5,11-12H2,1-2H3
InChIKeyVIZIATCQPILING-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.51
Rot. Bonds9

About [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate

[2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate (PubChem CID 174941985) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate.

Molecular Properties

Compound Name[2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate
PubChem CID174941985
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name[2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate
SMILESCCCCOC(=O)C(NCCC)OC(=O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-3-5-12-20-16(19)14(17-11-4-2)21-15(18)13-9-7-6-8-10-13/h6-10,14,17H,3-5,11-12H2,1-2H3
InChIKeyVIZIATCQPILING-UHFFFAOYSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-2-oxo-1-(propylamino)ethyl] benzoate
CID 175115899
(111C)butyl benzoate
CID 11994383
dihexyl 2,3-dibenzoyloxybutanedioate
CID 122400994
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
benzoyl benzoate;butyl acetate
CID 174908131
butyl 2-benzamidopropanoate
CID 14654753

Frequently Asked Questions

What is the IUPAC name of [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate?
The IUPAC name of [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate (CID 174941985) is [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate.
What is the SMILES notation for [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate?
The canonical SMILES for [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate is CCCCOC(=O)C(NCCC)OC(=O)c1ccccc1.
What is the InChIKey of [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate?
The InChIKey is VIZIATCQPILING-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-5-12-20-16(19)14(17-11-4-2)21-15(18)13-9-7-6-8-10-13/h6-10,14,17H,3-5,11-12H2,1-2H3.
What are the key properties of [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate?
[2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate has a molecular weight of 293.36 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-2-oxo-1-(propylamino)ethyl] benzoate is sourced from PubChem (CID 174941985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).