3-(4,4-diethylpiperazin-4-ium-1-yl)phenol

C14H23N2O+ — CID 127039966

IUPAC3-(4,4-diethylpiperazin-4-ium-1-yl)phenol
SMILESCC[N+]1(CC)CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C14H22N2O/c1-3-16(4-2)10-8-15(9-11-16)13-6-5-7-14(17)12-13/h5-7,12H,3-4,8-11H2,1-2H3/p+1
InChIKeyKAQHTPJLPAZOEY-UHFFFAOYSA-O
MW235.35 g/mol
LogP2.07
Rot. Bonds3

About 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol

3-(4,4-diethylpiperazin-4-ium-1-yl)phenol (PubChem CID 127039966) has the molecular formula C14H23N2O+ and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol.

Molecular Properties

Compound Name3-(4,4-diethylpiperazin-4-ium-1-yl)phenol
PubChem CID127039966
Molecular FormulaC14H23N2O+
Molecular Weight235.35 g/mol
Exact Mass235.18
IUPAC Name3-(4,4-diethylpiperazin-4-ium-1-yl)phenol
SMILESCC[N+]1(CC)CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C14H22N2O/c1-3-16(4-2)10-8-15(9-11-16)13-6-5-7-14(17)12-13/h5-7,12H,3-4,8-11H2,1-2H3/p+1
InChIKeyKAQHTPJLPAZOEY-UHFFFAOYSA-O
XLogP2.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-phenyl-1-propylpiperazin-1-ium
CID 58063718
4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium
CID 127039294
1-(3-hydroxyphenyl)piperidin-4-ol
CID 59526962
3-(4-methylsulfonylpiperazin-1-yl)phenol
CID 640050
3-[4-(2-fluoroethyl)piperazin-1-yl]phenol
CID 11206864
4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium
CID 145226331
3-amino-4-[4-(3-hydroxyphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 134069396
3-(3-aminopyrrolidin-1-yl)phenol
CID 57034127
1-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703395
3-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]phenol
CID 110008096
1-(3-hydroxyphenyl)azepan-4-ol
CID 115025213
3-[5-(2-methylpropyl)azonan-1-yl]phenol
CID 123840443

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol?
The IUPAC name of 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol (CID 127039966) is 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol.
What is the SMILES notation for 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol?
The canonical SMILES for 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol is CC[N+]1(CC)CCN(c2cccc(O)c2)CC1.
What is the InChIKey of 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol?
The InChIKey is KAQHTPJLPAZOEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2O/c1-3-16(4-2)10-8-15(9-11-16)13-6-5-7-14(17)12-13/h5-7,12H,3-4,8-11H2,1-2H3/p+1.
What are the key properties of 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol?
3-(4,4-diethylpiperazin-4-ium-1-yl)phenol has a molecular weight of 235.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diethylpiperazin-4-ium-1-yl)phenol is sourced from PubChem (CID 127039966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).