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

C20H19N3O2 — CID 134069337

IUPAC3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c(=O)c1=O
InChIInChI=1S/C20H19N3O2/c21-17-18(20(25)19(17)24)23-12-10-22(11-13-23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13,21H2
InChIKeyRRDHYTBHSLNKIS-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.86
Rot. Bonds3

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

3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 134069337) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID134069337
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c(=O)c1=O
InChIInChI=1S/C20H19N3O2/c21-17-18(20(25)19(17)24)23-12-10-22(11-13-23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13,21H2
InChIKeyRRDHYTBHSLNKIS-UHFFFAOYSA-N
XLogP1.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.86
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

1-(4-phenylphenyl)aziridine
CID 152682568
3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 134069396
3-amino-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 134069476
4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557
1-fluoro-4-phenylpiperazine
CID 23450926
[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 8779428
3-(4-phenylphenyl)-1,3-oxazolidin-2-one
CID 102377598
4-[4-(4-phenylphenyl)piperazin-1-yl]sulfinyloxane-4-carboxamide
CID 142824885
1-(2-methoxyethyl)-4-(4-phenylphenyl)piperazine
CID 175772124
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
CID 53368386
4-(4-piperidin-1-ylphenyl)aniline
CID 45277459
3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione
CID 11654574

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (CID 134069337) is 3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is Nc1c(N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is RRDHYTBHSLNKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c21-17-18(20(25)19(17)24)23-12-10-22(11-13-23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13,21H2.
What are the key properties of 3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 333.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134069337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).