ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate

C16H23NO3 — CID 102373019

IUPACethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate
SMILESCCOC(=O)C(C(C)=O)C(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-6-20-16(19)15(12(3)18)11(2)13-7-9-14(10-8-13)17(4)5/h7-11,15H,6H2,1-5H3
InChIKeyLAIZUNDJESOHOQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds6

About ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate

ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate (PubChem CID 102373019) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate
PubChem CID102373019
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate
SMILESCCOC(=O)C(C(C)=O)C(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-6-20-16(19)15(12(3)18)11(2)13-7-9-14(10-8-13)17(4)5/h7-11,15H,6H2,1-5H3
InChIKeyLAIZUNDJESOHOQ-UHFFFAOYSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664
ethyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 54921228
ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate
CID 131712796
2-[4-(dimethylamino)phenyl]hexan-3-one
CID 83048645
ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate
CID 102110624
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
CID 118703143
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate?
The IUPAC name of ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate (CID 102373019) is ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate.
What is the SMILES notation for ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate?
The canonical SMILES for ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate is CCOC(=O)C(C(C)=O)C(C)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate?
The InChIKey is LAIZUNDJESOHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-6-20-16(19)15(12(3)18)11(2)13-7-9-14(10-8-13)17(4)5/h7-11,15H,6H2,1-5H3.
What are the key properties of ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate?
ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate has a molecular weight of 277.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate is sourced from PubChem (CID 102373019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).