1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione

C21H23N3O3 — CID 110632670

IUPAC1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
SMILESCc1cccc(C(=O)N2CCN(C(=O)CCC(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C21H23N3O3/c1-16-4-2-5-17(14-16)21(27)24-12-10-23(11-13-24)20(26)8-7-19(25)18-6-3-9-22-15-18/h2-6,9,14-15H,7-8,10-13H2,1H3
InChIKeyQSALWUKKBLINLD-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.34
Rot. Bonds5

About 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione

1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione (PubChem CID 110632670) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
PubChem CID110632670
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
SMILESCc1cccc(C(=O)N2CCN(C(=O)CCC(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C21H23N3O3/c1-16-4-2-5-17(14-16)21(27)24-12-10-23(11-13-24)20(26)8-7-19(25)18-6-3-9-22-15-18/h2-6,9,14-15H,7-8,10-13H2,1H3
InChIKeyQSALWUKKBLINLD-UHFFFAOYSA-N
XLogP2.34
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione with MolForge

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Related Compounds

2-(3-methylphenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110818393
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione
CID 110632664
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
1-(2-methylmorpholin-4-yl)-4-pyridin-3-ylbutane-1,4-dione
CID 110631390
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
3-(furan-2-yl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110311024

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione?
The IUPAC name of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione (CID 110632670) is 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione is Cc1cccc(C(=O)N2CCN(C(=O)CCC(=O)c3cccnc3)CC2)c1.
What is the InChIKey of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione?
The InChIKey is QSALWUKKBLINLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-16-4-2-5-17(14-16)21(27)24-12-10-23(11-13-24)20(26)8-7-19(25)18-6-3-9-22-15-18/h2-6,9,14-15H,7-8,10-13H2,1H3.
What are the key properties of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione?
1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione has a molecular weight of 365.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione is sourced from PubChem (CID 110632670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).