2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol

C16H24N2O2 — CID 171284010

IUPAC2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@@H](c1cccc(OCC)c1O)N1CCNCC1
InChIInChI=1S/C16H24N2O2/c1-3-6-14(18-11-9-17-10-12-18)13-7-5-8-15(16(13)19)20-4-2/h3,5,7-8,14,17,19H,1,4,6,9-12H2,2H3/t14-/m0/s1
InChIKeyZHVHHSVUBJPQHI-AWEZNQCLSA-N
MW276.38 g/mol
LogP2.31
Rot. Bonds6

About 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol

2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171284010) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171284010
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@@H](c1cccc(OCC)c1O)N1CCNCC1
InChIInChI=1S/C16H24N2O2/c1-3-6-14(18-11-9-17-10-12-18)13-7-5-8-15(16(13)19)20-4-2/h3,5,7-8,14,17,19H,1,4,6,9-12H2,2H3/t14-/m0/s1
InChIKeyZHVHHSVUBJPQHI-AWEZNQCLSA-N
XLogP2.31
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296631
2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171284011
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171290078
2-ethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287186
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol
CID 171296627
2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171281629
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
CID 171275803
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171301804
2,3-difluoro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300046

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol (CID 171284010) is 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol is C=CC[C@@H](c1cccc(OCC)c1O)N1CCNCC1.
What is the InChIKey of 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is ZHVHHSVUBJPQHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-6-14(18-11-9-17-10-12-18)13-7-5-8-15(16(13)19)20-4-2/h3,5,7-8,14,17,19H,1,4,6,9-12H2,2H3/t14-/m0/s1.
What are the key properties of 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 276.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171284010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).