1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C25H41N3O — CID 176622251

IUPAC1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)CC1
InChIInChI=1S/C25H41N3O/c1-24(2,3)21-7-9-22(10-8-21)27-13-11-20(12-14-27)19-26-15-17-28(18-16-26)23(29)25(4,5)6/h7-10,20H,11-19H2,1-6H3
InChIKeyZGNRCYMUZAPIRT-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.39
Rot. Bonds3

About 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 176622251) has the molecular formula C25H41N3O and a molecular weight of 399.62 g/mol. Its IUPAC name is 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID176622251
Molecular FormulaC25H41N3O
Molecular Weight399.62 g/mol
Exact Mass399.32
IUPAC Name1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)CC1
InChIInChI=1S/C25H41N3O/c1-24(2,3)21-7-9-22(10-8-21)27-13-11-20(12-14-27)19-26-15-17-28(18-16-26)23(29)25(4,5)6/h7-10,20H,11-19H2,1-6H3
InChIKeyZGNRCYMUZAPIRT-UHFFFAOYSA-N
XLogP4.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 176622251) is 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZGNRCYMUZAPIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O/c1-24(2,3)21-7-9-22(10-8-21)27-13-11-20(12-14-27)19-26-15-17-28(18-16-26)23(29)25(4,5)6/h7-10,20H,11-19H2,1-6H3.
What are the key properties of 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 399.62 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176622251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).