1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one

C21H26N2O — CID 42695575

IUPAC1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2ccccc2C)CC1)c1ccccc1
InChIInChI=1S/C21H26N2O/c1-3-19(18-10-5-4-6-11-18)21(24)23-15-13-22(14-16-23)20-12-8-7-9-17(20)2/h4-12,19H,3,13-16H2,1-2H3
InChIKeyKGBAHNLXEPOWSL-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.84
Rot. Bonds4

About 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one

1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 42695575) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID42695575
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2ccccc2C)CC1)c1ccccc1
InChIInChI=1S/C21H26N2O/c1-3-19(18-10-5-4-6-11-18)21(24)23-15-13-22(14-16-23)20-12-8-7-9-17(20)2/h4-12,19H,3,13-16H2,1-2H3
InChIKeyKGBAHNLXEPOWSL-UHFFFAOYSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
3-(ethylamino)-2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62838032
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 46454398
3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one
CID 81084358
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 122343368
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one (CID 42695575) is 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(c2ccccc2C)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is KGBAHNLXEPOWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-3-19(18-10-5-4-6-11-18)21(24)23-15-13-22(14-16-23)20-12-8-7-9-17(20)2/h4-12,19H,3,13-16H2,1-2H3.
What are the key properties of 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 322.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 42695575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).