1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione

C23H29N3O2 — CID 52587966

IUPAC1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C23H29N3O2/c1-18(2)17-19-6-8-20(9-7-19)21(27)10-11-23(28)26-15-13-25(14-16-26)22-5-3-4-12-24-22/h3-9,12,18H,10-11,13-17H2,1-2H3
InChIKeyGLKMBXFMHWIESP-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.59
Rot. Bonds7

About 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione

1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 52587966) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID52587966
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C23H29N3O2/c1-18(2)17-19-6-8-20(9-7-19)21(27)10-11-23(28)26-15-13-25(14-16-26)22-5-3-4-12-24-22/h3-9,12,18H,10-11,13-17H2,1-2H3
InChIKeyGLKMBXFMHWIESP-UHFFFAOYSA-N
XLogP3.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione with MolForge

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Related Compounds

2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 52588049
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 78873380
2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
2-(methylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120703285
3-(4-ethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030253

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione (CID 52587966) is 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione is CC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is GLKMBXFMHWIESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-18(2)17-19-6-8-20(9-7-19)21(27)10-11-23(28)26-15-13-25(14-16-26)22-5-3-4-12-24-22/h3-9,12,18H,10-11,13-17H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 379.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 52587966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).