3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione

C17H21N3O3 — CID 53371340

IUPAC3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCO)c(N2CCN(Cc3ccccc3)CC2)c1=O
InChIInChI=1S/C17H21N3O3/c21-11-6-18-14-15(17(23)16(14)22)20-9-7-19(8-10-20)12-13-4-2-1-3-5-13/h1-5,18,21H,6-12H2
InChIKeyFDDPFIICIPHMDO-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.01
Rot. Bonds6

About 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione

3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53371340) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53371340
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCO)c(N2CCN(Cc3ccccc3)CC2)c1=O
InChIInChI=1S/C17H21N3O3/c21-11-6-18-14-15(17(23)16(14)22)20-9-7-19(8-10-20)12-13-4-2-1-3-5-13/h1-5,18,21H,6-12H2
InChIKeyFDDPFIICIPHMDO-UHFFFAOYSA-N
XLogP0.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53368927
3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53367643
3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052742
ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 98300515
3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369125
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione
CID 51044335
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione (CID 53371340) is 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCO)c(N2CCN(Cc3ccccc3)CC2)c1=O.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is FDDPFIICIPHMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-11-6-18-14-15(17(23)16(14)22)20-9-7-19(8-10-20)12-13-4-2-1-3-5-13/h1-5,18,21H,6-12H2.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione?
3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 315.37 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53371340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).