1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone

C15H30N2O3 — CID 166687765

IUPAC1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone
SMILESCCC[C@H](C)CC(O)C1CN(C(C)=O)CCN1CCO
InChIInChI=1S/C15H30N2O3/c1-4-5-12(2)10-15(20)14-11-17(13(3)19)7-6-16(14)8-9-18/h12,14-15,18,20H,4-11H2,1-3H3/t12-,14?,15?/m0/s1
InChIKeyPPUXNILPQCJEGF-GRTSSRMGSA-N
MW286.42 g/mol
LogP0.70
Rot. Bonds7

About 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone

1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone (PubChem CID 166687765) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone
PubChem CID166687765
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone
SMILESCCC[C@H](C)CC(O)C1CN(C(C)=O)CCN1CCO
InChIInChI=1S/C15H30N2O3/c1-4-5-12(2)10-15(20)14-11-17(13(3)19)7-6-16(14)8-9-18/h12,14-15,18,20H,4-11H2,1-3H3/t12-,14?,15?/m0/s1
InChIKeyPPUXNILPQCJEGF-GRTSSRMGSA-N
XLogP0.70
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone (CID 166687765) is 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone is CCC[C@H](C)CC(O)C1CN(C(C)=O)CCN1CCO.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone?
The InChIKey is PPUXNILPQCJEGF-GRTSSRMGSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-4-5-12(2)10-15(20)14-11-17(13(3)19)7-6-16(14)8-9-18/h12,14-15,18,20H,4-11H2,1-3H3/t12-,14?,15?/m0/s1.
What are the key properties of 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone?
1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone has a molecular weight of 286.42 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)-3-[(3S)-1-hydroxy-3-methylhexyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166687765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).