2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol

C22H30N2O3 — CID 98573625

IUPAC2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3ccc(C)cc3)[C@H](CCO)C2)c(O)c1
InChIInChI=1S/C22H30N2O3/c1-17-3-5-18(6-4-17)14-24-11-10-23(16-20(24)9-12-25)15-19-7-8-21(27-2)13-22(19)26/h3-8,13,20,25-26H,9-12,14-16H2,1-2H3/t20-/m1/s1
InChIKeyWCNXSNJILUCASS-HXUWFJFHSA-N
MW370.49 g/mol
LogP2.78
Rot. Bonds7

About 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol

2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol (PubChem CID 98573625) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
PubChem CID98573625
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3ccc(C)cc3)[C@H](CCO)C2)c(O)c1
InChIInChI=1S/C22H30N2O3/c1-17-3-5-18(6-4-17)14-24-11-10-23(16-20(24)9-12-25)15-19-7-8-21(27-2)13-22(19)26/h3-8,13,20,25-26H,9-12,14-16H2,1-2H3/t20-/m1/s1
InChIKeyWCNXSNJILUCASS-HXUWFJFHSA-N
XLogP2.78
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.78
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-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 45203708
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
2-[[(3R)-4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 51909759
2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 45231377
2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 23723691
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol
CID 29087860
2-[(2R)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 98566789
2-[(2S)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28730365
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51901673
2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 29088397

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol (CID 98573625) is 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol is COc1ccc(CN2CCN(Cc3ccc(C)cc3)[C@H](CCO)C2)c(O)c1.
What is the InChIKey of 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol?
The InChIKey is WCNXSNJILUCASS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-17-3-5-18(6-4-17)14-24-11-10-23(16-20(24)9-12-25)15-19-7-8-21(27-2)13-22(19)26/h3-8,13,20,25-26H,9-12,14-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol?
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol has a molecular weight of 370.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 98573625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).