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

C23H32N2O4 — CID 45228799

IUPAC2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCCOc1cccc(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)c1O
InChIInChI=1S/C23H32N2O4/c1-3-29-22-9-5-7-19(23(22)27)16-24-11-12-25(20(17-24)10-13-26)15-18-6-4-8-21(14-18)28-2/h4-9,14,20,26-27H,3,10-13,15-17H2,1-2H3
InChIKeySQRDJBNJUJWPJE-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.87
Rot. Bonds9

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

2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 45228799) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID45228799
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCCOc1cccc(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)c1O
InChIInChI=1S/C23H32N2O4/c1-3-29-22-9-5-7-19(23(22)27)16-24-11-12-25(20(17-24)10-13-26)15-18-6-4-8-21(14-18)28-2/h4-9,14,20,26-27H,3,10-13,15-17H2,1-2H3
InChIKeySQRDJBNJUJWPJE-UHFFFAOYSA-N
XLogP2.87
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.87
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-[4-[(2-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45195244
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol
CID 29021868
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 29208692
2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 45228508
2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenol
CID 45232523
2-[(2R)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51902403
2-[(2S)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29151767
2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45238989
2-[(2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51908768
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45190546
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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (CID 45228799) is 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is CCOc1cccc(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)c1O.
What is the InChIKey of 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is SQRDJBNJUJWPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-3-29-22-9-5-7-19(23(22)27)16-24-11-12-25(20(17-24)10-13-26)15-18-6-4-8-21(14-18)28-2/h4-9,14,20,26-27H,3,10-13,15-17H2,1-2H3.
What are the key properties of 2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 400.52 g/mol, XLogP of 2.87, 9 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-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 45228799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).