2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol

C22H30N2O3 — CID 30733237

IUPAC2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESCCOc1ccc(CN2CCN(Cc3ccccc3O)C[C@@H]2CCO)cc1
InChIInChI=1S/C22H30N2O3/c1-2-27-21-9-7-18(8-10-21)15-24-13-12-23(17-20(24)11-14-25)16-19-5-3-4-6-22(19)26/h3-10,20,25-26H,2,11-17H2,1H3/t20-/m0/s1
InChIKeyTYWFUCZKAMXABQ-FQEVSTJZSA-N
MW370.49 g/mol
LogP2.86
Rot. Bonds8

About 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol

2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (PubChem CID 30733237) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
PubChem CID30733237
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESCCOc1ccc(CN2CCN(Cc3ccccc3O)C[C@@H]2CCO)cc1
InChIInChI=1S/C22H30N2O3/c1-2-27-21-9-7-18(8-10-21)15-24-13-12-23(17-20(24)11-14-25)16-19-5-3-4-6-22(19)26/h3-10,20,25-26H,2,11-17H2,1H3/t20-/m0/s1
InChIKeyTYWFUCZKAMXABQ-FQEVSTJZSA-N
XLogP2.86
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.86
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

3-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 29152620
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
2-[(2S)-4-(2,2-dimethylpropyl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29026656
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 51723874
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
2-[1-(2,2-dimethylpropyl)-4-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45211012
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)piperazin-2-yl]ethanol
CID 98587052
2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 29021709
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45240182
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 93233449
2-[4-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228561

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (CID 30733237) is 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is CCOc1ccc(CN2CCN(Cc3ccccc3O)C[C@@H]2CCO)cc1.
What is the InChIKey of 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is TYWFUCZKAMXABQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-2-27-21-9-7-18(8-10-21)15-24-13-12-23(17-20(24)11-14-25)16-19-5-3-4-6-22(19)26/h3-10,20,25-26H,2,11-17H2,1H3/t20-/m0/s1.
What are the key properties of 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 370.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 30733237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).