3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione

C15H15NO3 — CID 143748106

IUPAC3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCC(=O)c1cccc(C(C)Nc2c(C)c(=O)c2=O)c1
InChIInChI=1S/C15H15NO3/c1-8-13(15(19)14(8)18)16-9(2)11-5-4-6-12(7-11)10(3)17/h4-7,9,16H,1-3H3
InChIKeyMHQWRDOFHMLLES-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.97
Rot. Bonds4

About 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione

3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 143748106) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID143748106
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCC(=O)c1cccc(C(C)Nc2c(C)c(=O)c2=O)c1
InChIInChI=1S/C15H15NO3/c1-8-13(15(19)14(8)18)16-9(2)11-5-4-6-12(7-11)10(3)17/h4-7,9,16H,1-3H3
InChIKeyMHQWRDOFHMLLES-UHFFFAOYSA-N
XLogP1.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine
CID 143748105
N-[1-(3-acetylphenyl)ethyl]-2,6-dichlorobenzamide
CID 123228941
(2R)-2-(3-acetylphenyl)propanenitrile
CID 124562052
1-(3-acetylphenyl)ethyl acetate
CID 155934907
1-[3-[hydroxy(phenyl)methyl]phenyl]ethanone
CID 58616042
4-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480
3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 11997156
N-[3-[1-[(5-methylpyrimidin-2-yl)amino]ethyl]phenyl]acetamide
CID 63208430
N-[4-methyl-3-[1-(3-methylphenyl)ethylamino]phenyl]acetamide
CID 43789836
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
N-(3-acetylphenyl)-2-(tert-butylamino)acetamide
CID 31628083

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 143748106) is 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione is CC(=O)c1cccc(C(C)Nc2c(C)c(=O)c2=O)c1.
What is the InChIKey of 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is MHQWRDOFHMLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-8-13(15(19)14(8)18)16-9(2)11-5-4-6-12(7-11)10(3)17/h4-7,9,16H,1-3H3.
What are the key properties of 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 257.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143748106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).