3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione

C16H19NO2 — CID 142008692

IUPAC3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione
SMILESCCCCc1c(-c2ccc(N(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C16H19NO2/c1-4-5-6-13-14(16(19)15(13)18)11-7-9-12(10-8-11)17(2)3/h7-10H,4-6H2,1-3H3
InChIKeyLNZCYEXBHAURPC-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.36
Rot. Bonds5

About 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione

3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione (PubChem CID 142008692) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione
PubChem CID142008692
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione
SMILESCCCCc1c(-c2ccc(N(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C16H19NO2/c1-4-5-6-13-14(16(19)15(13)18)11-7-9-12(10-8-11)17(2)3/h7-10H,4-6H2,1-3H3
InChIKeyLNZCYEXBHAURPC-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione
CID 132941130
3,4,5-tributyl-N,N-dimethylaniline
CID 170058767
4-heptyl-N,N-dimethylaniline
CID 20777180
3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione
CID 22328090
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione
CID 25054151
3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione
CID 101075858
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
4-(3-butyl-1,2,4-triazol-1-yl)-N,N-dimethylaniline
CID 141055076
4-[4-(dimethylamino)phenyl]-2-methyl-5-pentyl-1-prop-2-enylpyrrole-3-carboxamide
CID 3340286
3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150
3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 15312557

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione (CID 142008692) is 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione is CCCCc1c(-c2ccc(N(C)C)cc2)c(=O)c1=O.
What is the InChIKey of 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione?
The InChIKey is LNZCYEXBHAURPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-5-6-13-14(16(19)15(13)18)11-7-9-12(10-8-11)17(2)3/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione?
3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione has a molecular weight of 257.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142008692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).