2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol

C24H31ClN2O2 — CID 54312793

IUPAC2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCCOc2ccccc2C=Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H31ClN2O2/c25-23-8-5-6-21(20-23)10-11-22-7-1-2-9-24(22)29-19-4-3-12-26-13-15-27(16-14-26)17-18-28/h1-2,5-11,20,28H,3-4,12-19H2
InChIKeySMBUKNPMBOOJCQ-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.28
Rot. Bonds10

About 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol

2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol (PubChem CID 54312793) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol
PubChem CID54312793
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCCOc2ccccc2C=Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H31ClN2O2/c25-23-8-5-6-21(20-23)10-11-22-7-1-2-9-24(22)29-19-4-3-12-26-13-15-27(16-14-26)17-18-28/h1-2,5-11,20,28H,3-4,12-19H2
InChIKeySMBUKNPMBOOJCQ-UHFFFAOYSA-N
XLogP4.28
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-(2-phenylethenyl)phenoxy]butyl]piperazin-1-yl]ethanol
CID 3055463
1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane
CID 70526767
1-[4-[2-(2-phenylethenyl)phenoxy]butyl]piperidin-4-ol
CID 54409840
1-chloro-3-[(E)-2-(2-methoxyphenyl)ethenyl]benzene
CID 139240530
4-[4-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]piperazin-1-yl]butan-1-ol
CID 46230582
3-[2-[(E)-2-phenylethenyl]phenoxy]propan-1-ol
CID 21078223
2-[2-(2-phenylethenyl)phenoxy]ethanol
CID 70576558
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
3-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43428056
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]benzamide
CID 24773437
2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 20544975
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol (CID 54312793) is 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol is OCCN1CCN(CCCCOc2ccccc2C=Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol?
The InChIKey is SMBUKNPMBOOJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c25-23-8-5-6-21(20-23)10-11-22-7-1-2-9-24(22)29-19-4-3-12-26-13-15-27(16-14-26)17-18-28/h1-2,5-11,20,28H,3-4,12-19H2.
What are the key properties of 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol?
2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol has a molecular weight of 414.98 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 54312793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).