3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

C14H22N4O2 — CID 21423024

IUPAC3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C14H22N4O2/c1-15-3-7-17(8-4-15)11-12(14(20)13(11)19)18-9-5-16(2)6-10-18/h3-10H2,1-2H3
InChIKeyDFZXXNQLNYBWCL-UHFFFAOYSA-N
MW278.36 g/mol
LogP-1.21
Rot. Bonds2

About 3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 21423024) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID21423024
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C14H22N4O2/c1-15-3-7-17(8-4-15)11-12(14(20)13(11)19)18-9-5-16(2)6-10-18/h3-10H2,1-2H3
InChIKeyDFZXXNQLNYBWCL-UHFFFAOYSA-N
XLogP-1.21
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
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-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 21423024) is 3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is CN1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1.
What is the InChIKey of 3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is DFZXXNQLNYBWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-15-3-7-17(8-4-15)11-12(14(20)13(11)19)18-9-5-16(2)6-10-18/h3-10H2,1-2H3.
What are the key properties of 3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 278.36 g/mol, XLogP of -1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 21423024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).