2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol

C24H30N2O2 — CID 98575466

IUPAC2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@H]2CCO)cc1C
InChIInChI=1S/C24H30N2O2/c1-20-17-22(10-11-24(20)28-2)18-26-15-14-25(19-23(26)12-16-27)13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,17,23,27H,12-16,18-19H2,1-2H3/t23-/m1/s1
InChIKeyNMIRJINEXSUNDP-HSZRJFAPSA-N
MW378.52 g/mol
LogP2.92
Rot. Bonds6

About 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol

2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol (PubChem CID 98575466) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
PubChem CID98575466
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@H]2CCO)cc1C
InChIInChI=1S/C24H30N2O2/c1-20-17-22(10-11-24(20)28-2)18-26-15-14-25(19-23(26)12-16-27)13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,17,23,27H,12-16,18-19H2,1-2H3/t23-/m1/s1
InChIKeyNMIRJINEXSUNDP-HSZRJFAPSA-N
XLogP2.92
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 28954845
2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 95874444
2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45188212
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 51634123
2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 98583956
2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28882367
N-[4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 45206750
N-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 29258231
2-[(2R)-1-(2-methylpropyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 98587048
2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 51634550
2-[(2S)-4-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 29258024
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 51627138

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol (CID 98575466) is 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol is COc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@H]2CCO)cc1C.
What is the InChIKey of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
The InChIKey is NMIRJINEXSUNDP-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-20-17-22(10-11-24(20)28-2)18-26-15-14-25(19-23(26)12-16-27)13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,17,23,27H,12-16,18-19H2,1-2H3/t23-/m1/s1.
What are the key properties of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol has a molecular weight of 378.52 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 98575466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).