3-(4-acetyl-N-prop-2-enylanilino)propanoic acid

C14H17NO3 — CID 82317530

IUPAC3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H17NO3/c1-3-9-15(10-8-14(17)18)13-6-4-12(5-7-13)11(2)16/h3-7H,1,8-10H2,2H3,(H,17,18)
InChIKeyKWOTYJRQJZYTLC-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.36
Rot. Bonds7

About 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid

3-(4-acetyl-N-prop-2-enylanilino)propanoic acid (PubChem CID 82317530) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
PubChem CID82317530
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H17NO3/c1-3-9-15(10-8-14(17)18)13-6-4-12(5-7-13)11(2)16/h3-7H,1,8-10H2,2H3,(H,17,18)
InChIKeyKWOTYJRQJZYTLC-UHFFFAOYSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Bis(dimethylamino)benzophenone
CID 7031
4-(Diethylamino)benzaldehyde
CID 67114
4,4'-Bis(diethylamino)benzophenone
CID 66663
4-Dimethylaminochalcone
CID 5377268
4-(Dimethylamino)benzophenone
CID 10737
1-[3-Fluoro-4-(piperidin-1-yl)phenyl]ethan-1-one
CID 775592
4-Dimethylaminoacetophenone
CID 75037
4-(4-Methyl-1-piperazinyl)acetophenone
CID 33551
1-(4-Acetylphenyl)-1H-pyrrole-2,5-dione
CID 70660
4-(Dipropylamino)benzaldehyde
CID 69171
1,2-Bis(4-(dimethylamino)phenyl)ethane-1,2-dione
CID 222570
(E)-1-(4-dimethylaminophenyl)-3-phenylprop-2-en-1-one
CID 5356057

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid?
The IUPAC name of 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid (CID 82317530) is 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid.
What is the SMILES notation for 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid?
The canonical SMILES for 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid is C=CCN(CCC(=O)O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid?
The InChIKey is KWOTYJRQJZYTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-9-15(10-8-14(17)18)13-6-4-12(5-7-13)11(2)16/h3-7H,1,8-10H2,2H3,(H,17,18).
What are the key properties of 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid?
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-N-prop-2-enylanilino)propanoic acid is sourced from PubChem (CID 82317530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).