3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C20H20N4O2 — CID 53370201

IUPAC3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C20H20N4O2/c25-19-17(22-14-15-6-4-5-9-21-15)18(20(19)26)24-12-10-23(11-13-24)16-7-2-1-3-8-16/h1-9,22H,10-14H2
InChIKeyZSORXKFNLUOULC-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.62
Rot. Bonds5

About 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53370201) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53370201
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C20H20N4O2/c25-19-17(22-14-15-6-4-5-9-21-15)18(20(19)26)24-12-10-23(11-13-24)16-7-2-1-3-8-16/h1-9,22H,10-14H2
InChIKeyZSORXKFNLUOULC-UHFFFAOYSA-N
XLogP1.62
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(2-pyridyl)-4(1H)-pyridone
CID 619353
N,N'-bis[(pyridin-2-yl)methyl]ethanediamide
CID 3113972
3-[4-(Morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
CID 132277783
Caerulomycin H
CID 53484026
N-(4-piperidin-1-ylphenyl)pyridine-2-carboxamide
CID 2408490
(3E,5E)-1-methyl-3,5-bis(pyridin-2-ylmethylidene)piperidin-4-one
CID 2132479
N-[4-(4-phenylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 11537385
3,5-Bis(2-pyridylmethylene)piperidine-4-one
CID 16079040
2,5-Bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23625038
2,5-Bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23626288
2,5-Bis[6-[ethyl(pyridin-4-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23626289
N-[3-(4-phenylpiperazin-1-yl)propyl]pyridine-2-carboxamide
CID 38449187

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53370201) is 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(N2CCN(c3ccccc3)CC2)c1=O.
What is the InChIKey of 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZSORXKFNLUOULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19-17(22-14-15-6-4-5-9-21-15)18(20(19)26)24-12-10-23(11-13-24)16-7-2-1-3-8-16/h1-9,22H,10-14H2.
What are the key properties of 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 348.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazin-1-yl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53370201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).