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'}

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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).