1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone

C13H26N2O2 — CID 83989746

IUPAC1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CC(CC(O)C(C)C)CN(C(C)=O)C1
InChIInChI=1S/C13H26N2O2/c1-9(2)13(17)6-11-5-12(14-4)8-15(7-11)10(3)16/h9,11-14,17H,5-8H2,1-4H3
InChIKeySPXQKNDWAVSDQO-UHFFFAOYSA-N
MW242.36 g/mol
LogP0.85
Rot. Bonds4

About 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone

1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone (PubChem CID 83989746) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone
PubChem CID83989746
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CC(CC(O)C(C)C)CN(C(C)=O)C1
InChIInChI=1S/C13H26N2O2/c1-9(2)13(17)6-11-5-12(14-4)8-15(7-11)10(3)16/h9,11-14,17H,5-8H2,1-4H3
InChIKeySPXQKNDWAVSDQO-UHFFFAOYSA-N
XLogP0.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(cyclopropylmethylamino)-5-(2-hydroxy-3-methylbutyl)piperidin-1-yl]ethanone
CID 83996453
methyl N-[1-acetyl-5-(2-hydroxy-3-methylbutyl)piperidin-3-yl]carbamate
CID 112543205
1-[3-(2,2-dimethylpropyl)-5-(methylamino)piperidin-1-yl]ethanone
CID 83989732
1-[3-(1-hydroxyethyl)-5-(methylamino)piperidin-1-yl]ethanone
CID 83989743
methyl 2-[1-acetyl-5-(methylamino)piperidin-3-yl]acetate
CID 83989738
1-[3-(cyclopropylamino)-5-(2-hydroxybutyl)piperidin-1-yl]ethanone
CID 83991645
1-[3-(2-cyclopropyl-2-hydroxyethyl)-5-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 83996454
1-[3-(2-methylpropyl)azetidin-1-yl]ethanone
CID 130318512
methyl N-[5-(2-hydroxy-3-methylbutyl)-1-propan-2-ylpiperidin-3-yl]carbamate
CID 112543133
3-methyl-1-[1-methyl-5-(propylamino)piperidin-3-yl]butan-2-ol
CID 83990804
methyl N-[1-ethyl-5-(2-hydroxy-3-methylbutyl)piperidin-3-yl]carbamate
CID 112543038
N-(1-acetyl-5-ethylpiperidin-3-yl)acetamide
CID 112541798

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone (CID 83989746) is 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone is CNC1CC(CC(O)C(C)C)CN(C(C)=O)C1.
What is the InChIKey of 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is SPXQKNDWAVSDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-9(2)13(17)6-11-5-12(14-4)8-15(7-11)10(3)16/h9,11-14,17H,5-8H2,1-4H3.
What are the key properties of 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone?
1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 242.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxy-3-methylbutyl)-5-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 83989746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).