(2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one

C14H28N2O3 — CID 95613590

IUPAC(2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
SMILESCCO[C@@H](CC)C(=O)N1CCN(C[C@@H](O)CC)CC1
InChIInChI=1S/C14H28N2O3/c1-4-12(17)11-15-7-9-16(10-8-15)14(18)13(5-2)19-6-3/h12-13,17H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyWCGZDZSDRZXSRB-STQMWFEESA-N
MW272.39 g/mol
LogP0.72
Rot. Bonds7

About (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one

(2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one (PubChem CID 95613590) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
PubChem CID95613590
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
SMILESCCO[C@@H](CC)C(=O)N1CCN(C[C@@H](O)CC)CC1
InChIInChI=1S/C14H28N2O3/c1-4-12(17)11-15-7-9-16(10-8-15)14(18)13(5-2)19-6-3/h12-13,17H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyWCGZDZSDRZXSRB-STQMWFEESA-N
XLogP0.72
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-ethoxy-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
CID 95613591
(2R)-2-ethoxy-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butan-1-one
CID 95347642
(2R)-2-ethoxy-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 94666820
1-[4-(2-hydroxybutyl)piperazin-1-yl]-2-methoxyethanone
CID 111105931
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
[(2R)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 95613270
(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one
CID 95613768
(2R)-2-ethoxy-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 94666535
ethyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 85186263
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 95340577
(2-ethoxyphenyl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95613064
N-[3-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-oxopropyl]acetamide
CID 95613274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one (CID 95613590) is (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one is CCO[C@@H](CC)C(=O)N1CCN(C[C@@H](O)CC)CC1.
What is the InChIKey of (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one?
The InChIKey is WCGZDZSDRZXSRB-STQMWFEESA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-12(17)11-15-7-9-16(10-8-15)14(18)13(5-2)19-6-3/h12-13,17H,4-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one?
(2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one has a molecular weight of 272.39 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 95613590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).