3-[4-(4-phenylpiperazin-1-yl)butyl]phenol

C20H26N2O — CID 90656710

IUPAC3-[4-(4-phenylpiperazin-1-yl)butyl]phenol
SMILESOc1cccc(CCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O/c23-20-11-6-8-18(17-20)7-4-5-12-21-13-15-22(16-14-21)19-9-2-1-3-10-19/h1-3,6,8-11,17,23H,4-5,7,12-16H2
InChIKeyJLGBWCJCJBCCQK-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.54
Rot. Bonds6

About 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol

3-[4-(4-phenylpiperazin-1-yl)butyl]phenol (PubChem CID 90656710) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol.

Molecular Properties

Compound Name3-[4-(4-phenylpiperazin-1-yl)butyl]phenol
PubChem CID90656710
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name3-[4-(4-phenylpiperazin-1-yl)butyl]phenol
SMILESOc1cccc(CCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O/c23-20-11-6-8-18(17-20)7-4-5-12-21-13-15-22(16-14-21)19-9-2-1-3-10-19/h1-3,6,8-11,17,23H,4-5,7,12-16H2
InChIKeyJLGBWCJCJBCCQK-UHFFFAOYSA-N
XLogP3.54
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxyimipramine
CID 108051
4-[Bis[4-(dimethylamino)phenyl]methyl]phenol
CID 221110
3-(4-Benzyl-piperazin-1-yl)-phenol
CID 10015867
2-[1-(4-Phenyl-piperazin-1-ylimino)-ethyl]-phenol
CID 135492287
(R)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754478
(R)-7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 44588498
US10934303, Example 20
CID 137348774
US10934303, Example 30
CID 137628682
7-((2-(4-Phenyl-piperazin-1-yl)-ethyl)-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-2-ol
CID 10178704
(+)-7-{[4-(4-Phenylpiperazin-1-yl)butyl]prop-2-ynylamino}-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10364677
(+)-7-[(4-(4-Phenylpiperazin-1-yl)butyl)(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22261332
(S)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754542

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol?
The IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol (CID 90656710) is 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol.
What is the SMILES notation for 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol?
The canonical SMILES for 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol is Oc1cccc(CCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol?
The InChIKey is JLGBWCJCJBCCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c23-20-11-6-8-18(17-20)7-4-5-12-21-13-15-22(16-14-21)19-9-2-1-3-10-19/h1-3,6,8-11,17,23H,4-5,7,12-16H2.
What are the key properties of 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol?
3-[4-(4-phenylpiperazin-1-yl)butyl]phenol has a molecular weight of 310.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylpiperazin-1-yl)butyl]phenol is sourced from PubChem (CID 90656710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).