3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride

C17H23ClN2O — CID 14162

IUPAC3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride
SMILES[Cl-].c1ccc(-c2cc(CCC[NH+]3CCCCC3)on2)cc1
InChIInChI=1S/C17H22N2O.ClH/c1-3-8-15(9-4-1)17-14-16(20-18-17)10-7-13-19-11-5-2-6-12-19;/h1,3-4,8-9,14H,2,5-7,10-13H2;1H
InChIKeyMLRHTHUQODBLDB-UHFFFAOYSA-N
MW306.84 g/mol
LogP-0.65
Rot. Bonds5

About 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride

3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride (PubChem CID 14162) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride.

Molecular Properties

Compound Name3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride
PubChem CID14162
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride
SMILES[Cl-].c1ccc(-c2cc(CCC[NH+]3CCCCC3)on2)cc1
InChIInChI=1S/C17H22N2O.ClH/c1-3-8-15(9-4-1)17-14-16(20-18-17)10-7-13-19-11-5-2-6-12-19;/h1,3-4,8-9,14H,2,5-7,10-13H2;1H
InChIKeyMLRHTHUQODBLDB-UHFFFAOYSA-N
XLogP-0.65
TPSA30.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 9817231
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CID 849421
8-Methyl-2-(3-methyl-isoxazol-5-yl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 10334746
3-ethyl-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
CID 11255359
(2S,5R)-8-Methyl-2-(3-methyl-isoxazol-5-yl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 44326094
2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
CID 1484369
3-(2-fluorophenyl)-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-5-carboxamide
CID 17096081
4-[3-(4-Chloro-phenyl)-4-methyl-isoxazol-5-yl]-1-phenethyl-piperidine
CID 5029739
1-(4-Chloro-benzyl)-4-[3-(4-chloro-phenyl)-isoxazol-5-yl]-piperidine
CID 10691599
4-[5-[(E)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-1,2-oxazol-3-yl]aniline
CID 44327697
4-[5-[(E)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-1,2-oxazol-3-yl]benzonitrile
CID 44327708
(3S,6S)-4-(5-(4-Fluorophenyl)isoxazole-3-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 60142635

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride?
The IUPAC name of 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride (CID 14162) is 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride.
What is the SMILES notation for 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride?
The canonical SMILES for 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride is [Cl-].c1ccc(-c2cc(CCC[NH+]3CCCCC3)on2)cc1.
What is the InChIKey of 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride?
The InChIKey is MLRHTHUQODBLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O.ClH/c1-3-8-15(9-4-1)17-14-16(20-18-17)10-7-13-19-11-5-2-6-12-19;/h1,3-4,8-9,14H,2,5-7,10-13H2;1H.
What are the key properties of 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride?
3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride has a molecular weight of 306.84 g/mol, XLogP of -0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole chloride is sourced from PubChem (CID 14162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).