1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate

C14H19NO3 — CID 21295116

IUPAC1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate
SMILESCC(OC(=O)C(=O)CCc1ccccc1)N(C)C
InChIInChI=1S/C14H19NO3/c1-11(15(2)3)18-14(17)13(16)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeySCBZPKMGAYONDG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.64
Rot. Bonds6

About 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate

1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate (PubChem CID 21295116) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate
PubChem CID21295116
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate
SMILESCC(OC(=O)C(=O)CCc1ccccc1)N(C)C
InChIInChI=1S/C14H19NO3/c1-11(15(2)3)18-14(17)13(16)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeySCBZPKMGAYONDG-UHFFFAOYSA-N
XLogP1.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)ethyl 2-phenylacetate
CID 88661320
1-(dimethylamino)ethyl 2-methylprop-2-enoate;phenylmethanamine
CID 174596422
propan-2-yl 3-phenylpropaneperoxoate
CID 150450649
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247
butan-2-yl 3-phenylpropanoate
CID 562005
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride
CID 175001526
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
4-bromo-1-phenylpentan-3-one
CID 121216753

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate?
The IUPAC name of 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate (CID 21295116) is 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate.
What is the SMILES notation for 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate?
The canonical SMILES for 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate is CC(OC(=O)C(=O)CCc1ccccc1)N(C)C.
What is the InChIKey of 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate?
The InChIKey is SCBZPKMGAYONDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(15(2)3)18-14(17)13(16)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate?
1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate has a molecular weight of 249.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate is sourced from PubChem (CID 21295116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).