4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium

C21H35N2+ — CID 24842365

IUPAC4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium
SMILESCC[N+]1(CC)CCN(C(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C21H35N2/c1-3-23(4-2)17-15-22(16-18-23)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5,7-8,11-12,20-21H,3-4,6,9-10,13-18H2,1-2H3/q+1
InChIKeyIFXLDZLQUAWKIO-UHFFFAOYSA-N
MW315.52 g/mol
LogP4.48
Rot. Bonds5

About 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium

4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium (PubChem CID 24842365) has the molecular formula C21H35N2+ and a molecular weight of 315.52 g/mol. Its IUPAC name is 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium.

Molecular Properties

Compound Name4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium
PubChem CID24842365
Molecular FormulaC21H35N2+
Molecular Weight315.52 g/mol
Exact Mass315.28
IUPAC Name4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium
SMILESCC[N+]1(CC)CCN(C(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C21H35N2/c1-3-23(4-2)17-15-22(16-18-23)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5,7-8,11-12,20-21H,3-4,6,9-10,13-18H2,1-2H3/q+1
InChIKeyIFXLDZLQUAWKIO-UHFFFAOYSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[cyclohexyl(phenyl)methyl]-4-methylpiperazine
CID 24842055
1-[cyclohexyl(phenyl)methyl]-4-(2-phenylethyl)piperazine
CID 138460344
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
1-[cyclohexyl(phenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 138460182
1-[cyclohexyl(phenyl)methyl]-4-[(3,4-difluorophenyl)methyl]piperazine
CID 138460342
2-benzhydryloxy-2-[4-[phenyl(piperidin-1-yl)methyl]piperidin-1-yl]acetaldehyde
CID 87436524
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
1-[[4-(nitrosomethyl)cyclohexyl]-phenylmethyl]pyrrolidine
CID 91532833
4-[(4-methylcyclohexyl)-phenylmethyl]morpholine
CID 91473970
[cyclohexyl(propoxy)methyl]benzene
CID 155279791
1-[(R)-cyclopentyl-(3-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171290527
4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030230

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium?
The IUPAC name of 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium (CID 24842365) is 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium.
What is the SMILES notation for 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium?
The canonical SMILES for 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium is CC[N+]1(CC)CCN(C(c2ccccc2)C2CCCCC2)CC1.
What is the InChIKey of 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium?
The InChIKey is IFXLDZLQUAWKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2/c1-3-23(4-2)17-15-22(16-18-23)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5,7-8,11-12,20-21H,3-4,6,9-10,13-18H2,1-2H3/q+1.
What are the key properties of 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium?
4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium has a molecular weight of 315.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium is sourced from PubChem (CID 24842365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).