3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride

C16H20Cl2N2O — CID 21309

IUPAC3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride
SMILESClc1ccc(-c2cc(CC[NH+]3CCCCC3)on2)cc1.[Cl-]
InChIInChI=1S/C16H19ClN2O.ClH/c17-14-6-4-13(5-7-14)16-12-15(20-18-16)8-11-19-9-2-1-3-10-19;/h4-7,12H,1-3,8-11H2;1H
InChIKeyMTQYKNDRCDUTEC-UHFFFAOYSA-N
MW327.25 g/mol
LogP-0.39
Rot. Bonds4

About 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride

3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride (PubChem CID 21309) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.25 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride
PubChem CID21309
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.25 g/mol
Exact Mass326.10
IUPAC Name3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride
SMILESClc1ccc(-c2cc(CC[NH+]3CCCCC3)on2)cc1.[Cl-]
InChIInChI=1S/C16H19ClN2O.ClH/c17-14-6-4-13(5-7-14)16-12-15(20-18-16)8-11-19-9-2-1-3-10-19;/h4-7,12H,1-3,8-11H2;1H
InChIKeyMTQYKNDRCDUTEC-UHFFFAOYSA-N
XLogP-0.39
TPSA30.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride?
The IUPAC name of 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride (CID 21309) is 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride is Clc1ccc(-c2cc(CC[NH+]3CCCCC3)on2)cc1.[Cl-].
What is the InChIKey of 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride?
The InChIKey is MTQYKNDRCDUTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O.ClH/c17-14-6-4-13(5-7-14)16-12-15(20-18-16)8-11-19-9-2-1-3-10-19;/h4-7,12H,1-3,8-11H2;1H.
What are the key properties of 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride?
3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride has a molecular weight of 327.25 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole chloride is sourced from PubChem (CID 21309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).