2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione

C17H25N3O2 — CID 10266982

IUPAC2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCCCCC(C(C)=O)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H25N3O2/c1-3-4-7-15(14(2)21)17(22)20-12-10-19(11-13-20)16-8-5-6-9-18-16/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3
InChIKeyUVAHOFBBIZKOEB-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.13
Rot. Bonds6

About 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione

2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione (PubChem CID 10266982) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione
PubChem CID10266982
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCCCCC(C(C)=O)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H25N3O2/c1-3-4-7-15(14(2)21)17(22)20-12-10-19(11-13-20)16-8-5-6-9-18-16/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3
InChIKeyUVAHOFBBIZKOEB-UHFFFAOYSA-N
XLogP2.13
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 86053413
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 53161580
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
(2S)-2-amino-4-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 22691110
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 47411908
(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 102428225
N-butyl-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108941420
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
3-(pentylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030233

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione?
The IUPAC name of 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione (CID 10266982) is 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione.
What is the SMILES notation for 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione?
The canonical SMILES for 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione is CCCCC(C(C)=O)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione?
The InChIKey is UVAHOFBBIZKOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-4-7-15(14(2)21)17(22)20-12-10-19(11-13-20)16-8-5-6-9-18-16/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3.
What are the key properties of 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione?
2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione has a molecular weight of 303.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione is sourced from PubChem (CID 10266982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).