4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol

C21H34N2O — CID 23641130

IUPAC4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol
SMILESOc1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1
InChIInChI=1S/C21H34N2O/c24-21-11-9-19(10-12-21)16-20-17-22-13-15-23(20)14-5-4-8-18-6-2-1-3-7-18/h9-12,18,20,22,24H,1-8,13-17H2/t20-/m0/s1
InChIKeyNKLGHVMBNHXNNG-FQEVSTJZSA-N
MW330.52 g/mol
LogP3.96
Rot. Bonds7

About 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol

4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol (PubChem CID 23641130) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol
PubChem CID23641130
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol
SMILESOc1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1
InChIInChI=1S/C21H34N2O/c24-21-11-9-19(10-12-21)16-20-17-22-13-15-23(20)14-5-4-8-18-6-2-1-3-7-18/h9-12,18,20,22,24H,1-8,13-17H2/t20-/m0/s1
InChIKeyNKLGHVMBNHXNNG-FQEVSTJZSA-N
XLogP3.96
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol?
The IUPAC name of 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol (CID 23641130) is 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol?
The canonical SMILES for 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol is Oc1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1.
What is the InChIKey of 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol?
The InChIKey is NKLGHVMBNHXNNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H34N2O/c24-21-11-9-19(10-12-21)16-20-17-22-13-15-23(20)14-5-4-8-18-6-2-1-3-7-18/h9-12,18,20,22,24H,1-8,13-17H2/t20-/m0/s1.
What are the key properties of 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol?
4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol has a molecular weight of 330.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol is sourced from PubChem (CID 23641130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).