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

C17H28N4O2 — CID 21423013

IUPAC3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCCCCN1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H28N4O2/c1-3-4-5-19-8-12-21(13-9-19)15-14(16(22)17(15)23)20-10-6-18(2)7-11-20/h3-13H2,1-2H3
InChIKeyNOEXZBQNMYHSOH-UHFFFAOYSA-N
MW320.44 g/mol
LogP-0.04
Rot. Bonds5

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

3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 21423013) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID21423013
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCCCCN1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H28N4O2/c1-3-4-5-19-8-12-21(13-9-19)15-14(16(22)17(15)23)20-10-6-18(2)7-11-20/h3-13H2,1-2H3
InChIKeyNOEXZBQNMYHSOH-UHFFFAOYSA-N
XLogP-0.04
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 5-0.04
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-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 21423013) is 3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is CCCCN1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1.
What is the InChIKey of 3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is NOEXZBQNMYHSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-3-4-5-19-8-12-21(13-9-19)15-14(16(22)17(15)23)20-10-6-18(2)7-11-20/h3-13H2,1-2H3.
What are the key properties of 3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 320.44 g/mol, XLogP of -0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 21423013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).