3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione

C14H15N3O3 — CID 134069396

IUPAC3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCN(c3cccc(O)c3)CC2)c(=O)c1=O
InChIInChI=1S/C14H15N3O3/c15-11-12(14(20)13(11)19)17-6-4-16(5-7-17)9-2-1-3-10(18)8-9/h1-3,8,18H,4-7,15H2
InChIKeyFQHDIAKFTOGQGA-UHFFFAOYSA-N
MW273.29 g/mol
LogP-0.10
Rot. Bonds2

About 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione

3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 134069396) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID134069396
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCN(c3cccc(O)c3)CC2)c(=O)c1=O
InChIInChI=1S/C14H15N3O3/c15-11-12(14(20)13(11)19)17-6-4-16(5-7-17)9-2-1-3-10(18)8-9/h1-3,8,18H,4-7,15H2
InChIKeyFQHDIAKFTOGQGA-UHFFFAOYSA-N
XLogP-0.10
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 134069337
3-(4-methylsulfonylpiperazin-1-yl)phenol
CID 640050
1-(3-hydroxyphenyl)piperidin-4-ol
CID 59526962
3-(4,4-diethylpiperazin-4-ium-1-yl)phenol
CID 127039966
3-[4-(2-fluoroethyl)piperazin-1-yl]phenol
CID 11206864
3-[4-(3-chloro-5-fluoro-4-pyridinyl)piperazin-1-yl]phenol
CID 136575332
4-amino-1-(3-hydroxyphenyl)pyridin-2-one
CID 105454195
1-(3-hydroxyphenyl)pyrrolidin-2-one
CID 736761
3-(3-aminopyrrolidin-1-yl)phenol
CID 57034127
3-(4-benzylsulfonylpiperazin-1-yl)phenol
CID 75402119
1-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703395
3-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]phenol
CID 110008096

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (CID 134069396) is 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is Nc1c(N2CCN(c3cccc(O)c3)CC2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is FQHDIAKFTOGQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-11-12(14(20)13(11)19)17-6-4-16(5-7-17)9-2-1-3-10(18)8-9/h1-3,8,18H,4-7,15H2.
What are the key properties of 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 273.29 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134069396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).