2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol

C22H31N3O3 — CID 45232523

IUPAC2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCCOc1cccc(CN2CCN(Cc3cccc(C)n3)C(CCO)C2)c1O
InChIInChI=1S/C22H31N3O3/c1-3-28-21-9-5-7-18(22(21)27)14-24-11-12-25(20(16-24)10-13-26)15-19-8-4-6-17(2)23-19/h4-9,20,26-27H,3,10-16H2,1-2H3
InChIKeyXUDDVNUVYXAABR-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.56
Rot. Bonds8

About 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol

2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 45232523) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID45232523
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCCOc1cccc(CN2CCN(Cc3cccc(C)n3)C(CCO)C2)c1O
InChIInChI=1S/C22H31N3O3/c1-3-28-21-9-5-7-18(22(21)27)14-24-11-12-25(20(16-24)10-13-26)15-19-8-4-6-17(2)23-19/h4-9,20,26-27H,3,10-16H2,1-2H3
InChIKeyXUDDVNUVYXAABR-UHFFFAOYSA-N
XLogP2.56
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-1-[(6-methyl-2-pyridinyl)methyl]-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethanol
CID 98579116
2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 45228799
2-[[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-ethoxyphenol
CID 45241251
2-[[(3R)-4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-ethoxyphenol
CID 51907434
2-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 98575645
2-[(2R)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 98571195
2-[4-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228561
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45190546
2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 45221913
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 45194648
2-[(2R)-4-[(2,6-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98572077
2-[(2S)-1-[(6-methyl-2-pyridinyl)methyl]-4-(3-pyrazol-1-ylpropyl)piperazin-2-yl]ethanol
CID 51635125

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol (CID 45232523) is 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol is CCOc1cccc(CN2CCN(Cc3cccc(C)n3)C(CCO)C2)c1O.
What is the InChIKey of 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is XUDDVNUVYXAABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-28-21-9-5-7-18(22(21)27)14-24-11-12-25(20(16-24)10-13-26)15-19-8-4-6-17(2)23-19/h4-9,20,26-27H,3,10-16H2,1-2H3.
What are the key properties of 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol?
2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 385.51 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 45232523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).