1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone

C13H26N2O3 — CID 644381

IUPAC1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCCCCOCC(O)CN1CCN(C(C)=O)CC1
InChIInChI=1S/C13H26N2O3/c1-3-4-9-18-11-13(17)10-14-5-7-15(8-6-14)12(2)16/h13,17H,3-11H2,1-2H3
InChIKeyAHGIYOMXVURRRU-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.33
Rot. Bonds7

About 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone

1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone (PubChem CID 644381) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone
PubChem CID644381
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCCCCOCC(O)CN1CCN(C(C)=O)CC1
InChIInChI=1S/C13H26N2O3/c1-3-4-9-18-11-13(17)10-14-5-7-15(8-6-14)12(2)16/h13,17H,3-11H2,1-2H3
InChIKeyAHGIYOMXVURRRU-UHFFFAOYSA-N
XLogP0.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone (CID 644381) is 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone is CCCCOCC(O)CN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone?
The InChIKey is AHGIYOMXVURRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-4-9-18-11-13(17)10-14-5-7-15(8-6-14)12(2)16/h13,17H,3-11H2,1-2H3.
What are the key properties of 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone?
1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone has a molecular weight of 258.36 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 644381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).