CID 86754163

C17H25BNO4 — CID 86754163

IUPAC—
SMILESCOCCOc1ccc(OCC2(O)CN3CCC2CC3)cc1.[B]
InChIInChI=1S/C17H25NO4.B/c1-20-10-11-21-15-2-4-16(5-3-15)22-13-17(19)12-18-8-6-14(17)7-9-18;/h2-5,14,19H,6-13H2,1H3;
InChIKeyJEJZYZSKZFKPPM-UHFFFAOYSA-N
MW318.20 g/mol
LogP1.17
Rot. Bonds7

About CID 86754163

CID 86754163 (PubChem CID 86754163) has the molecular formula C17H25BNO4 and a molecular weight of 318.20 g/mol.

Molecular Properties

Compound NameCID 86754163
PubChem CID86754163
Molecular FormulaC17H25BNO4
Molecular Weight318.20 g/mol
Exact Mass318.19
IUPAC Name—
SMILESCOCCOc1ccc(OCC2(O)CN3CCC2CC3)cc1.[B]
InChIInChI=1S/C17H25NO4.B/c1-20-10-11-21-15-2-4-16(5-3-15)22-13-17(19)12-18-8-6-14(17)7-9-18;/h2-5,14,19H,6-13H2,1H3;
InChIKeyJEJZYZSKZFKPPM-UHFFFAOYSA-N
XLogP1.17
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(Biphenyl-4-yloxymethyl)-1-aza-bicyclo[2.2.2]octan-3-ol
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1-[4-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2855866
3-[2-(4-Hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 44584866
3-[2-(4-Ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 44584867
3-({4-[(4-Methoxyphenoxy)methyl]piperidin-1-yl}methyl)piperidin-3-ol
CID 70788351
3-(4-Methoxyphenoxy)-1-azabicyclo[2.2.2]octane
CID 19785515
3-Phenoxypropyl-quinuclidinol
CID 118050018
LAS-34823 bromide
CID 91810703
1-Azoniabicyclo(2.2.2)octane, 3-hydroxy-1-(3-phenoxypropyl)-, (3R)-
CID 91810704
Aclidinium metabolite (las 188638)
CID 91827137
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-(oxan-4-ylmethyl)piperidin-3-ol
CID 110145948
(3S)-3-[(4-fluorophenoxy)methyl]-1-(oxan-4-yl)piperidin-3-ol
CID 129573808

Frequently Asked Questions

What is the IUPAC name of CID 86754163?
The IUPAC name of CID 86754163 (CID 86754163) is not available.
What is the SMILES notation for CID 86754163?
The canonical SMILES for CID 86754163 is COCCOc1ccc(OCC2(O)CN3CCC2CC3)cc1.[B].
What is the InChIKey of CID 86754163?
The InChIKey is JEJZYZSKZFKPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4.B/c1-20-10-11-21-15-2-4-16(5-3-15)22-13-17(19)12-18-8-6-14(17)7-9-18;/h2-5,14,19H,6-13H2,1H3;.
What are the key properties of CID 86754163?
CID 86754163 has a molecular weight of 318.20 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86754163 is sourced from PubChem (CID 86754163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).