1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one

C20H32N2O — CID 60539533

IUPAC1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
SMILESCC(C)(C)CCN1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C20H32N2O/c1-20(2,3)12-13-21-14-16-22(17-15-21)19(23)11-7-10-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3
InChIKeyMSILBBULBOYQBA-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one

1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one (PubChem CID 60539533) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
PubChem CID60539533
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
SMILESCC(C)(C)CCN1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C20H32N2O/c1-20(2,3)12-13-21-14-16-22(17-15-21)19(23)11-7-10-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3
InChIKeyMSILBBULBOYQBA-UHFFFAOYSA-N
XLogP3.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one
CID 154504160
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 6468754
4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one
CID 129209118
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 71788587
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110308630
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate
CID 143444355

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one (CID 60539533) is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one is CC(C)(C)CCN1CCN(C(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one?
The InChIKey is MSILBBULBOYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O/c1-20(2,3)12-13-21-14-16-22(17-15-21)19(23)11-7-10-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3.
What are the key properties of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one?
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one has a molecular weight of 316.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 60539533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).