1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C17H32N2O3 — CID 157039365

IUPAC1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CN2CCC(O)CC2CO)CC1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)16(22)18-7-4-13(5-8-18)11-19-9-6-15(21)10-14(19)12-20/h13-15,20-21H,4-12H2,1-3H3
InChIKeySLAJFBFDSJWFTE-UHFFFAOYSA-N
MW312.45 g/mol
LogP1.09
Rot. Bonds3

About 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 157039365) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID157039365
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CN2CCC(O)CC2CO)CC1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)16(22)18-7-4-13(5-8-18)11-19-9-6-15(21)10-14(19)12-20/h13-15,20-21H,4-12H2,1-3H3
InChIKeySLAJFBFDSJWFTE-UHFFFAOYSA-N
XLogP1.09
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 157039365) is 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(CN2CCC(O)CC2CO)CC1.
What is the InChIKey of 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SLAJFBFDSJWFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-17(2,3)16(22)18-7-4-13(5-8-18)11-19-9-6-15(21)10-14(19)12-20/h13-15,20-21H,4-12H2,1-3H3.
What are the key properties of 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 312.45 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 157039365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).