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

C23H28N2O3 — CID 143748105

IUPAC3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine
SMILESCC.CC(=O)c1cccc(C(C)Nc2c(C)c(=O)c2=O)c1.Cc1ccncc1
InChIInChI=1S/C15H15NO3.C6H7N.C2H6/c1-8-13(15(19)14(8)18)16-9(2)11-5-4-6-12(7-11)10(3)17;1-6-2-4-7-5-3-6;1-2/h4-7,9,16H,1-3H3;2-5H,1H3;1-2H3
InChIKeyDFQSJAZGYASVGA-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.38
Rot. Bonds4

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

3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine (PubChem CID 143748105) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine.

Molecular Properties

Compound Name3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine
PubChem CID143748105
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine
SMILESCC.CC(=O)c1cccc(C(C)Nc2c(C)c(=O)c2=O)c1.Cc1ccncc1
InChIInChI=1S/C15H15NO3.C6H7N.C2H6/c1-8-13(15(19)14(8)18)16-9(2)11-5-4-6-12(7-11)10(3)17;1-6-2-4-7-5-3-6;1-2/h4-7,9,16H,1-3H3;2-5H,1H3;1-2H3
InChIKeyDFQSJAZGYASVGA-UHFFFAOYSA-N
XLogP4.38
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
CID 143748106
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659149
N-[3-[1-[(5-methylpyrimidin-2-yl)amino]ethyl]phenyl]acetamide
CID 63208430
N-[1-(3-acetylphenyl)ethyl]-2,6-dichlorobenzamide
CID 123228941
4-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480
3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine
CID 143748150
(2R)-2-(3-acetylphenyl)propanenitrile
CID 124562052
1-(3-acetylphenyl)ethyl acetate
CID 155934907
N-[4-methyl-3-[1-(3-methylphenyl)ethylamino]phenyl]acetamide
CID 43789836
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87658887
N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-methylbenzamide
CID 25218459

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine?
The IUPAC name of 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine (CID 143748105) is 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine.
What is the SMILES notation for 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine?
The canonical SMILES for 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine is CC.CC(=O)c1cccc(C(C)Nc2c(C)c(=O)c2=O)c1.Cc1ccncc1.
What is the InChIKey of 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine?
The InChIKey is DFQSJAZGYASVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.C6H7N.C2H6/c1-8-13(15(19)14(8)18)16-9(2)11-5-4-6-12(7-11)10(3)17;1-6-2-4-7-5-3-6;1-2/h4-7,9,16H,1-3H3;2-5H,1H3;1-2H3.
What are the key properties of 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine?
3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine has a molecular weight of 380.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine is sourced from PubChem (CID 143748105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).