2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol

C23H32N2O3 — CID 23723450

IUPAC2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1O
InChIInChI=1S/C23H32N2O3/c1-28-22-11-5-10-20(23(22)27)17-24-14-15-25(21(18-24)12-16-26)13-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-11,21,26-27H,6,9,12-18H2,1H3
InChIKeyYKNWZOKVVDBCIJ-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.90
Rot. Bonds9

About 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol

2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol (PubChem CID 23723450) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol
PubChem CID23723450
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1O
InChIInChI=1S/C23H32N2O3/c1-28-22-11-5-10-20(23(22)27)17-24-14-15-25(21(18-24)12-16-26)13-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-11,21,26-27H,6,9,12-18H2,1H3
InChIKeyYKNWZOKVVDBCIJ-UHFFFAOYSA-N
XLogP2.90
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol (CID 23723450) is 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol is COc1cccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1O.
What is the InChIKey of 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is YKNWZOKVVDBCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-28-22-11-5-10-20(23(22)27)17-24-14-15-25(21(18-24)12-16-26)13-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-11,21,26-27H,6,9,12-18H2,1H3.
What are the key properties of 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol?
2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 384.52 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 23723450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).