2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol

C23H30N2O2 — CID 72926829

IUPAC2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
SMILESOCCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C23H30N2O2/c26-12-13-27-23-10-7-20(8-11-23)14-24-15-21-6-9-22(18-24)25(17-21)16-19-4-2-1-3-5-19/h1-5,7-8,10-11,21-22,26H,6,9,12-18H2/t21-,22+/m0/s1
InChIKeyXBDKOFGGVDTXJQ-FCHUYYIVSA-N
MW366.51 g/mol
LogP3.15
Rot. Bonds7

About 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol

2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol (PubChem CID 72926829) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
PubChem CID72926829
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
SMILESOCCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C23H30N2O2/c26-12-13-27-23-10-7-20(8-11-23)14-24-15-21-6-9-22(18-24)25(17-21)16-19-4-2-1-3-5-19/h1-5,7-8,10-11,21-22,26H,6,9,12-18H2/t21-,22+/m0/s1
InChIKeyXBDKOFGGVDTXJQ-FCHUYYIVSA-N
XLogP3.15
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol with MolForge

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Related Compounds

2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 70731413
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
CID 72858336
(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138317
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72883178
4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
CID 133120937

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol (CID 72926829) is 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol is OCCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)cc1.
What is the InChIKey of 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
The InChIKey is XBDKOFGGVDTXJQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H30N2O2/c26-12-13-27-23-10-7-20(8-11-23)14-24-15-21-6-9-22(18-24)25(17-21)16-19-4-2-1-3-5-19/h1-5,7-8,10-11,21-22,26H,6,9,12-18H2/t21-,22+/m0/s1.
What are the key properties of 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol has a molecular weight of 366.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 72926829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).