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

C22H30N2O3 — CID 29087860

IUPAC2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1CN1CCN(Cc2ccc(C)cc2)[C@@H](CCO)C1
InChIInChI=1S/C22H30N2O3/c1-17-6-8-18(9-7-17)14-24-12-11-23(15-19(24)10-13-25)16-20-21(26)4-3-5-22(20)27-2/h3-9,19,25-26H,10-16H2,1-2H3/t19-/m0/s1
InChIKeyRURXBKSNOOAZQD-IBGZPJMESA-N
MW370.49 g/mol
LogP2.78
Rot. Bonds7

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

2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol (PubChem CID 29087860) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol.

Molecular Properties

Compound Name2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol
PubChem CID29087860
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1CN1CCN(Cc2ccc(C)cc2)[C@@H](CCO)C1
InChIInChI=1S/C22H30N2O3/c1-17-6-8-18(9-7-17)14-24-12-11-23(15-19(24)10-13-25)16-20-21(26)4-3-5-22(20)27-2/h3-9,19,25-26H,10-16H2,1-2H3/t19-/m0/s1
InChIKeyRURXBKSNOOAZQD-IBGZPJMESA-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-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 29208692
2-[(2R)-4-[(2,6-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98572077
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-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
1-[3-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 93233365
2-[(2R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 51905360
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45177405
2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30733237

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol?
The IUPAC name of 2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol (CID 29087860) is 2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol.
What is the SMILES notation for 2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol?
The canonical SMILES for 2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol is COc1cccc(O)c1CN1CCN(Cc2ccc(C)cc2)[C@@H](CCO)C1.
What is the InChIKey of 2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol?
The InChIKey is RURXBKSNOOAZQD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N2O3/c1-17-6-8-18(9-7-17)14-24-12-11-23(15-19(24)10-13-25)16-20-21(26)4-3-5-22(20)27-2/h3-9,19,25-26H,10-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol?
2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-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-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol is sourced from PubChem (CID 29087860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).