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

C15H18Cl2N2O — CID 21669

IUPAC3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride
SMILESClc1ccc(-c2cc(C[NH+]3CCCCC3)on2)cc1.[Cl-]
InChIInChI=1S/C15H17ClN2O.ClH/c16-13-6-4-12(5-7-13)15-10-14(19-17-15)11-18-8-2-1-3-9-18;/h4-7,10H,1-3,8-9,11H2;1H
InChIKeyQBJARSHSMWQTGG-UHFFFAOYSA-N
MW313.23 g/mol
LogP-0.43
Rot. Bonds3

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

3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride (PubChem CID 21669) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride
PubChem CID21669
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride
SMILESClc1ccc(-c2cc(C[NH+]3CCCCC3)on2)cc1.[Cl-]
InChIInChI=1S/C15H17ClN2O.ClH/c16-13-6-4-12(5-7-13)15-10-14(19-17-15)11-18-8-2-1-3-9-18;/h4-7,10H,1-3,8-9,11H2;1H
InChIKeyQBJARSHSMWQTGG-UHFFFAOYSA-N
XLogP-0.43
TPSA30.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 5-0.43
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-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
The IUPAC name of 3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride (CID 21669) is 3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
The canonical SMILES for 3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride is Clc1ccc(-c2cc(C[NH+]3CCCCC3)on2)cc1.[Cl-].
What is the InChIKey of 3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
The InChIKey is QBJARSHSMWQTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O.ClH/c16-13-6-4-12(5-7-13)15-10-14(19-17-15)11-18-8-2-1-3-9-18;/h4-7,10H,1-3,8-9,11H2;1H.
What are the key properties of 3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride has a molecular weight of 313.23 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole chloride is sourced from PubChem (CID 21669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).