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

C20H38N2O — CID 168727141

IUPAC1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCN(CC2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C20H38N2O/c1-19(2,3)18(23)17-9-11-21(12-10-17)15-16-7-13-22(14-8-16)20(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyUNJFTVGUPYAEBZ-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.82
Rot. Bonds3

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

1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 168727141) has the molecular formula C20H38N2O and a molecular weight of 322.54 g/mol. Its IUPAC name is 1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
PubChem CID168727141
Molecular FormulaC20H38N2O
Molecular Weight322.54 g/mol
Exact Mass322.30
IUPAC Name1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCN(CC2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C20H38N2O/c1-19(2,3)18(23)17-9-11-21(12-10-17)15-16-7-13-22(14-8-16)20(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyUNJFTVGUPYAEBZ-UHFFFAOYSA-N
XLogP3.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one (CID 168727141) is 1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CCN(CC2CCN(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UNJFTVGUPYAEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O/c1-19(2,3)18(23)17-9-11-21(12-10-17)15-16-7-13-22(14-8-16)20(4,5)6/h16-17H,7-15H2,1-6H3.
What are the key properties of 1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one?
1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 322.54 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 168727141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).