1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate

C21H28NO5P-2 — CID 139596027

IUPAC1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate
SMILESCC(COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1.O=P([O-])([O-])[O-]
InChIInChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/p-2
InChIKeyMCVUURBOSHQXMK-UHFFFAOYSA-L
MW405.43 g/mol
LogP0.29
Rot. Bonds6

About 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate

1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate (PubChem CID 139596027) has the molecular formula C21H28NO5P-2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate.

Molecular Properties

Compound Name1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate
PubChem CID139596027
Molecular FormulaC21H28NO5P-2
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate
SMILESCC(COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1.O=P([O-])([O-])[O-]
InChIInChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/p-2
InChIKeyMCVUURBOSHQXMK-UHFFFAOYSA-L
XLogP0.29
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid
CID 76969563
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium
CID 23781
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide
CID 23780
(2R)-1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]-2-methylpiperidine
CID 168859772
[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate
CID 91152074
1-[1-(2-benzylphenoxy)propan-2-yl]-2-methylpiperidine;hydrochloride
CID 169088627
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
2-(2-benzylphenoxy)-N-(2-methylpropyl)acetamide
CID 112779271
5-[2-[2-(2-benzylphenoxy)acetyl]hydrazinyl]-N,N-diethyl-5-oxopentanamide
CID 56520721
N'-[2-(2-benzylphenoxy)acetyl]-4-methylpentanehydrazide
CID 34756829
1-[1-(2-benzylphenoxy)ethyl]pyrrolidine
CID 18678292

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate?
The IUPAC name of 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate (CID 139596027) is 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate.
What is the SMILES notation for 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate?
The canonical SMILES for 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate is CC(COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1.O=P([O-])([O-])[O-].
What is the InChIKey of 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate?
The InChIKey is MCVUURBOSHQXMK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/p-2.
What are the key properties of 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate?
1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate has a molecular weight of 405.43 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate is sourced from PubChem (CID 139596027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).