1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one

C22H40N2O2 — CID 170668473

IUPAC1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one
SMILESCC1(C)CC(C(=O)C(C)(C)C)CN(C(=O)C2CCN(C(C)(C)C)CC2)C1
InChIInChI=1S/C22H40N2O2/c1-20(2,3)18(25)17-13-22(7,8)15-23(14-17)19(26)16-9-11-24(12-10-16)21(4,5)6/h16-17H,9-15H2,1-8H3
InChIKeyIFRSRBLWKOESIO-UHFFFAOYSA-N
MW364.57 g/mol
LogP3.99
Rot. Bonds2

About 1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one

1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 170668473) has the molecular formula C22H40N2O2 and a molecular weight of 364.57 g/mol. Its IUPAC name is 1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one
PubChem CID170668473
Molecular FormulaC22H40N2O2
Molecular Weight364.57 g/mol
Exact Mass364.31
IUPAC Name1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one
SMILESCC1(C)CC(C(=O)C(C)(C)C)CN(C(=O)C2CCN(C(C)(C)C)CC2)C1
InChIInChI=1S/C22H40N2O2/c1-20(2,3)18(25)17-13-22(7,8)15-23(14-17)19(26)16-9-11-24(12-10-16)21(4,5)6/h16-17H,9-15H2,1-8H3
InChIKeyIFRSRBLWKOESIO-UHFFFAOYSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 53.99
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-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one (CID 170668473) is 1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one is CC1(C)CC(C(=O)C(C)(C)C)CN(C(=O)C2CCN(C(C)(C)C)CC2)C1.
What is the InChIKey of 1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IFRSRBLWKOESIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O2/c1-20(2,3)18(25)17-13-22(7,8)15-23(14-17)19(26)16-9-11-24(12-10-16)21(4,5)6/h16-17H,9-15H2,1-8H3.
What are the key properties of 1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one?
1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 364.57 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-tert-butylpiperidine-4-carbonyl)-5,5-dimethylpiperidin-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170668473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).