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

C20H20N4O2 — CID 53369125

IUPAC3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccnc2)c(N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C20H20N4O2/c25-19-17(22-14-15-5-4-8-21-13-15)18(20(19)26)24-11-9-23(10-12-24)16-6-2-1-3-7-16/h1-8,13,22H,9-12,14H2
InChIKeyHTELEKBNNLIRLD-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.62
Rot. Bonds5

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

3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53369125) 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-3-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53369125
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccnc2)c(N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C20H20N4O2/c25-19-17(22-14-15-5-4-8-21-13-15)18(20(19)26)24-11-9-23(10-12-24)16-6-2-1-3-7-16/h1-8,13,22H,9-12,14H2
InChIKeyHTELEKBNNLIRLD-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

(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307181
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
(6Z)-2-methyl-1-phenyl-6-piperazin-1-yl-7-(pyridin-3-ylmethylamino)-2,3,4,5-tetrahydroazocin-8-one
CID 145479457
3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369783
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782417
N-(pyridin-3-ylmethyl)acridin-9-amine;hydrochloride
CID 18558676
4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline
CID 172594310
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53369691
4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936616
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
2,6-dichloro-N-(pyridin-3-ylmethyl)aniline
CID 913968

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53369125) is 3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2cccnc2)c(N2CCN(c3ccccc3)CC2)c1=O.
What is the InChIKey of 3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HTELEKBNNLIRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19-17(22-14-15-5-4-8-21-13-15)18(20(19)26)24-11-9-23(10-12-24)16-6-2-1-3-7-16/h1-8,13,22H,9-12,14H2.
What are the key properties of 3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-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-3-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53369125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).