1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one

C16H29N3O — CID 43747838

IUPAC1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(NC2CN3CCC2CC3)CC1
InChIInChI=1S/C16H29N3O/c1-12(2)16(20)19-9-5-14(6-10-19)17-15-11-18-7-3-13(15)4-8-18/h12-15,17H,3-11H2,1-2H3
InChIKeySTRRZZYBFSDGPR-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.32
Rot. Bonds3

About 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one

1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 43747838) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one
PubChem CID43747838
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(NC2CN3CCC2CC3)CC1
InChIInChI=1S/C16H29N3O/c1-12(2)16(20)19-9-5-14(6-10-19)17-15-11-18-7-3-13(15)4-8-18/h12-15,17H,3-11H2,1-2H3
InChIKeySTRRZZYBFSDGPR-UHFFFAOYSA-N
XLogP1.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one (CID 43747838) is 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(NC2CN3CCC2CC3)CC1.
What is the InChIKey of 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is STRRZZYBFSDGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-12(2)16(20)19-9-5-14(6-10-19)17-15-11-18-7-3-13(15)4-8-18/h12-15,17H,3-11H2,1-2H3.
What are the key properties of 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one?
1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 279.43 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 43747838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).