2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol

C24H30N2O2 — CID 51634123

IUPAC2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO
InChIInChI=1S/C24H30N2O2/c1-2-28-24-13-7-6-12-22(24)19-26-17-16-25(20-23(26)14-18-27)15-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,23,27H,2,14-20H2,1H3/t23-/m0/s1
InChIKeyBYOHMPDSNZOPEC-QHCPKHFHSA-N
MW378.52 g/mol
LogP3.01
Rot. Bonds7

About 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol

2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol (PubChem CID 51634123) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
PubChem CID51634123
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO
InChIInChI=1S/C24H30N2O2/c1-2-28-24-13-7-6-12-22(24)19-26-17-16-25(20-23(26)14-18-27)15-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,23,27H,2,14-20H2,1H3/t23-/m0/s1
InChIKeyBYOHMPDSNZOPEC-QHCPKHFHSA-N
XLogP3.01
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.01
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

4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 45225637
2-[4-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228561
2-[(2R)-4-[(2,6-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98572077
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45190546
2-[(2R)-1-(2-methylpropyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 98587048
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 51627130
2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 98575466
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 51627138
2-[1-[(2-ethoxyphenyl)methyl]-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 45171309
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol
CID 29151277
2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228412
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586619

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol (CID 51634123) is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol is CCOc1ccccc1CN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO.
What is the InChIKey of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
The InChIKey is BYOHMPDSNZOPEC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-28-24-13-7-6-12-22(24)19-26-17-16-25(20-23(26)14-18-27)15-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,23,27H,2,14-20H2,1H3/t23-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol has a molecular weight of 378.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 51634123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).