[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride

C14H18Cl2N2O — CID 26835

IUPAC[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride
SMILESCC[NH+](CC)Cc1cc(-c2ccc(Cl)cc2)no1.[Cl-]
InChIInChI=1S/C14H17ClN2O.ClH/c1-3-17(4-2)10-13-9-14(16-18-13)11-5-7-12(15)8-6-11;/h5-9H,3-4,10H2,1-2H3;1H
InChIKeyVYBFHFFWHMWJKC-UHFFFAOYSA-N
MW301.22 g/mol
LogP-0.58
Rot. Bonds5

About [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride

[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride (PubChem CID 26835) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride
PubChem CID26835
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride
SMILESCC[NH+](CC)Cc1cc(-c2ccc(Cl)cc2)no1.[Cl-]
InChIInChI=1S/C14H17ClN2O.ClH/c1-3-17(4-2)10-13-9-14(16-18-13)11-5-7-12(15)8-6-11;/h5-9H,3-4,10H2,1-2H3;1H
InChIKeyVYBFHFFWHMWJKC-UHFFFAOYSA-N
XLogP-0.58
TPSA30.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 3243805
5-(4-chlorophenyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
CID 6619223
N-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 1245472
2-chloro-N-{[3-(4-chlorophenyl)-5-isoxazolyl]methyl}acetamide
CID 1477188
N-{[3-(4-chlorophenyl)-5-isoxazolyl]methyl}-2-methylpropanamide
CID 1484363
2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
CID 1484369
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 9268164
5-(4-chlorophenyl)-N-cyclohexyl-3-isoxazolecarboxamide
CID 17252724
1-(4-Chloro-benzyl)-4-[3-(4-chloro-phenyl)-isoxazol-5-yl]-piperidine
CID 10691599
1-(4-Chloro-benzyl)-4-[5-(4-chloro-phenyl)-isoxazol-3-yl]-piperidine
CID 11794570
(3S,6S)-4-(5-(4-Chlorophenyl)isoxazole-3-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 68158605
3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
CID 135367816

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride?
The IUPAC name of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride (CID 26835) is [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride?
The canonical SMILES for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride is CC[NH+](CC)Cc1cc(-c2ccc(Cl)cc2)no1.[Cl-].
What is the InChIKey of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride?
The InChIKey is VYBFHFFWHMWJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O.ClH/c1-3-17(4-2)10-13-9-14(16-18-13)11-5-7-12(15)8-6-11;/h5-9H,3-4,10H2,1-2H3;1H.
What are the key properties of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride?
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride has a molecular weight of 301.22 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium chloride is sourced from PubChem (CID 26835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).