2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol

C22H28N2O3 — CID 134705465

IUPAC2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol
SMILESOCCOc1cccc(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)c1
InChIInChI=1S/C22H28N2O3/c25-11-12-27-21-8-4-5-18(13-21)14-23-9-10-24-20(15-23)16-26-17-22(24)19-6-2-1-3-7-19/h1-8,13,20,22,25H,9-12,14-17H2/t20-,22-/m1/s1
InChIKeyFSSNLBPHWFXQKC-IFMALSPDSA-N
MW368.48 g/mol
LogP2.32
Rot. Bonds6

About 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol

2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol (PubChem CID 134705465) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol
PubChem CID134705465
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol
SMILESOCCOc1cccc(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)c1
InChIInChI=1S/C22H28N2O3/c25-11-12-27-21-8-4-5-18(13-21)14-23-9-10-24-20(15-23)16-26-17-22(24)19-6-2-1-3-7-19/h1-8,13,20,22,25H,9-12,14-17H2/t20-,22-/m1/s1
InChIKeyFSSNLBPHWFXQKC-IFMALSPDSA-N
XLogP2.32
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol with MolForge

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Related Compounds

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CID 134713607
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CID 45243889
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CID 110109139
2-[3-[[(2R)-2-phenylpiperazin-1-yl]methyl]phenoxy]ethanol
CID 125007699
(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
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CID 97197480
2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
CID 155914642
2-[(2S)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51635094
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45226674
2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride
CID 171330719

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol (CID 134705465) is 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol is OCCOc1cccc(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)c1.
What is the InChIKey of 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol?
The InChIKey is FSSNLBPHWFXQKC-IFMALSPDSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-11-12-27-21-8-4-5-18(13-21)14-23-9-10-24-20(15-23)16-26-17-22(24)19-6-2-1-3-7-19/h1-8,13,20,22,25H,9-12,14-17H2/t20-,22-/m1/s1.
What are the key properties of 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol?
2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol has a molecular weight of 368.48 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 134705465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).