2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione

C17H26N4O2 — CID 86053413

IUPAC2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCCCCCC(C(C)=O)C(=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C17H26N4O2/c1-3-4-5-6-15(14(2)22)17(23)21-11-9-20(10-12-21)16-13-18-7-8-19-16/h7-8,13,15H,3-6,9-12H2,1-2H3
InChIKeyZLVHPNVYCINPMG-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.91
Rot. Bonds7

About 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione

2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione (PubChem CID 86053413) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione
PubChem CID86053413
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCCCCCC(C(C)=O)C(=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C17H26N4O2/c1-3-4-5-6-15(14(2)22)17(23)21-11-9-20(10-12-21)16-13-18-7-8-19-16/h7-8,13,15H,3-6,9-12H2,1-2H3
InChIKeyZLVHPNVYCINPMG-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 10266982
1-(4-pyrazin-2-ylpiperazin-1-yl)pentan-1-one
CID 143717135
(2S)-2-amino-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 79024559
(2R)-2-chloro-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 93378573
2-(aminomethyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 65227346
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
3-amino-2-methoxy-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 106112141
2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 86284578
2-amino-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 54872686
2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 54875491
2-(aminomethyl)-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 65227347
(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 61164176

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione?
The IUPAC name of 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione (CID 86053413) is 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione.
What is the SMILES notation for 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione?
The canonical SMILES for 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione is CCCCCC(C(C)=O)C(=O)N1CCN(c2cnccn2)CC1.
What is the InChIKey of 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione?
The InChIKey is ZLVHPNVYCINPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-4-5-6-15(14(2)22)17(23)21-11-9-20(10-12-21)16-13-18-7-8-19-16/h7-8,13,15H,3-6,9-12H2,1-2H3.
What are the key properties of 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione?
2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione has a molecular weight of 318.42 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione is sourced from PubChem (CID 86053413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).