4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol

C25H32N2O2 — CID 23724048

IUPAC4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1
InChIInChI=1S/C25H32N2O2/c28-18-5-4-8-23-9-11-24(12-10-23)20-26-16-17-27(25(21-26)14-19-29)15-13-22-6-2-1-3-7-22/h1-3,6-7,9-12,25,28-29H,5,13-21H2
InChIKeyKDIFQRONDBOROA-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.53
Rot. Bonds8

About 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol

4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol (PubChem CID 23724048) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
PubChem CID23724048
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1
InChIInChI=1S/C25H32N2O2/c28-18-5-4-8-23-9-11-24(12-10-23)20-26-16-17-27(25(21-26)14-19-29)15-13-22-6-2-1-3-7-22/h1-3,6-7,9-12,25,28-29H,5,13-21H2
InChIKeyKDIFQRONDBOROA-UHFFFAOYSA-N
XLogP2.53
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol (CID 23724048) is 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1.
What is the InChIKey of 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is KDIFQRONDBOROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c28-18-5-4-8-23-9-11-24(12-10-23)20-26-16-17-27(25(21-26)14-19-29)15-13-22-6-2-1-3-7-22/h1-3,6-7,9-12,25,28-29H,5,13-21H2.
What are the key properties of 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol?
4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 392.54 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 23724048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).