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

C20H30N2O — CID 51627138

IUPAC2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO
InChIInChI=1S/C20H30N2O/c1-18(2)10-13-22-15-14-21(17-20(22)11-16-23)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20,23H,10-17H2,1-2H3/t20-/m0/s1
InChIKeyVAILMVMBKFXHKF-FQEVSTJZSA-N
MW314.47 g/mol
LogP2.45
Rot. Bonds6

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

2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol (PubChem CID 51627138) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
PubChem CID51627138
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO
InChIInChI=1S/C20H30N2O/c1-18(2)10-13-22-15-14-21(17-20(22)11-16-23)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20,23H,10-17H2,1-2H3/t20-/m0/s1
InChIKeyVAILMVMBKFXHKF-FQEVSTJZSA-N
XLogP2.45
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-1-(2-methylpropyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 98587048
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29208638
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-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 98575466
2-[(2R)-1-(3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 93233357
2-[4-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45239360
2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530
2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
CID 30722484
2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 45175451
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 29029320
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45201049
2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 30673550

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol (CID 51627138) is 2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol is CC(C)CCN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO.
What is the InChIKey of 2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
The InChIKey is VAILMVMBKFXHKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N2O/c1-18(2)10-13-22-15-14-21(17-20(22)11-16-23)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20,23H,10-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol?
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol has a molecular weight of 314.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 51627138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).