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

C21H28N2O3 — CID 45180634

IUPAC2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN2CCN(Cc3ccccc3)C(CCO)C2)c1
InChIInChI=1S/C21H28N2O3/c1-26-20-7-8-21(25)18(13-20)15-22-10-11-23(19(16-22)9-12-24)14-17-5-3-2-4-6-17/h2-8,13,19,24-25H,9-12,14-16H2,1H3
InChIKeyFAFZEXVXAFALSD-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.47
Rot. Bonds7

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

2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol (PubChem CID 45180634) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
PubChem CID45180634
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN2CCN(Cc3ccccc3)C(CCO)C2)c1
InChIInChI=1S/C21H28N2O3/c1-26-20-7-8-21(25)18(13-20)15-22-10-11-23(19(16-22)9-12-24)14-17-5-3-2-4-6-17/h2-8,13,19,24-25H,9-12,14-16H2,1H3
InChIKeyFAFZEXVXAFALSD-UHFFFAOYSA-N
XLogP2.47
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.47
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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Related Compounds

2-[[(3R)-3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 51723076
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 23723691
2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30733237
2-[[(3R)-4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 51909759
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-methoxyphenol
CID 29208692
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 45231377
2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 45203708
2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 45228508
2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51634610

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol (CID 45180634) is 2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol is COc1ccc(O)c(CN2CCN(Cc3ccccc3)C(CCO)C2)c1.
What is the InChIKey of 2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol?
The InChIKey is FAFZEXVXAFALSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-26-20-7-8-21(25)18(13-20)15-22-10-11-23(19(16-22)9-12-24)14-17-5-3-2-4-6-17/h2-8,13,19,24-25H,9-12,14-16H2,1H3.
What are the key properties of 2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol?
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol has a molecular weight of 356.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol is sourced from PubChem (CID 45180634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).