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

C15H18N2O3 — CID 22328090

IUPAC3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione
SMILESCC(O)CNc1c(-c2ccc(N(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C15H18N2O3/c1-9(18)8-16-13-12(14(19)15(13)20)10-4-6-11(7-5-10)17(2)3/h4-7,9,16,18H,8H2,1-3H3
InChIKeyQLQPOQGZXACFEV-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.81
Rot. Bonds5

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

3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione (PubChem CID 22328090) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione
PubChem CID22328090
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione
SMILESCC(O)CNc1c(-c2ccc(N(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C15H18N2O3/c1-9(18)8-16-13-12(14(19)15(13)20)10-4-6-11(7-5-10)17(2)3/h4-7,9,16,18H,8H2,1-3H3
InChIKeyQLQPOQGZXACFEV-UHFFFAOYSA-N
XLogP0.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(dimethylamino)anilino]propan-2-ol
CID 93345471
3-butyl-4-[4-(dimethylamino)phenyl]cyclobut-3-ene-1,2-dione
CID 142008692
N-[4-(dimethylamino)phenyl]-4-hydroxypentanamide
CID 79192606
2-[4-(dimethylamino)anilino]-N-(3-methylbutan-2-yl)acetamide
CID 60685378
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
(2S)-1-(4-methylanilino)propan-2-ol
CID 39236030
1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione
CID 25054151
2-[4-[4-(dimethylamino)phenyl]phenyl]acetic acid
CID 39226143
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
N'-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N-(2-methylpropyl)oxamide
CID 90581629
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
4-N,4-N-dimethyl-1-N-[(2S)-2-methylbutyl]benzene-1,4-diamine
CID 93225665

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione (CID 22328090) is 3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione is CC(O)CNc1c(-c2ccc(N(C)C)cc2)c(=O)c1=O.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is QLQPOQGZXACFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(18)8-16-13-12(14(19)15(13)20)10-4-6-11(7-5-10)17(2)3/h4-7,9,16,18H,8H2,1-3H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 274.32 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22328090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).