[2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate

C15H17NO3 — CID 135061347

IUPAC[2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate
SMILESCCN(CC)C(=O)COC(=O)C#Cc1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-16(4-2)14(17)12-19-15(18)11-10-13-8-6-5-7-9-13/h5-9H,3-4,12H2,1-2H3
InChIKeyYXMKYTNJQHUVDV-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.45
Rot. Bonds4

About [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate

[2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate (PubChem CID 135061347) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate
PubChem CID135061347
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate
SMILESCCN(CC)C(=O)COC(=O)C#Cc1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-16(4-2)14(17)12-19-15(18)11-10-13-8-6-5-7-9-13/h5-9H,3-4,12H2,1-2H3
InChIKeyYXMKYTNJQHUVDV-UHFFFAOYSA-N
XLogP1.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate (CID 135061347) is [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate is CCN(CC)C(=O)COC(=O)C#Cc1ccccc1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate?
The InChIKey is YXMKYTNJQHUVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-16(4-2)14(17)12-19-15(18)11-10-13-8-6-5-7-9-13/h5-9H,3-4,12H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate?
[2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate has a molecular weight of 259.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate is sourced from PubChem (CID 135061347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).