cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride

C17H23ClN2O3 — CID 172719983

IUPACcyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride
SMILES[Cl-].c1ccc(OCc2cc(OCC[NH2+]C3CCCC3)no2)cc1
InChIInChI=1S/C17H22N2O3.ClH/c1-2-8-15(9-3-1)21-13-16-12-17(19-22-16)20-11-10-18-14-6-4-5-7-14;/h1-3,8-9,12,14,18H,4-7,10-11,13H2;1H
InChIKeyGJJBFPLJKOBCCM-UHFFFAOYSA-N
MW338.84 g/mol
LogP-0.86
Rot. Bonds8

About cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride

cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride (PubChem CID 172719983) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride.

Molecular Properties

Compound Namecyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride
PubChem CID172719983
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Namecyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride
SMILES[Cl-].c1ccc(OCc2cc(OCC[NH2+]C3CCCC3)no2)cc1
InChIInChI=1S/C17H22N2O3.ClH/c1-2-8-15(9-3-1)21-13-16-12-17(19-22-16)20-11-10-18-14-6-4-5-7-14;/h1-3,8-9,12,14,18H,4-7,10-11,13H2;1H
InChIKeyGJJBFPLJKOBCCM-UHFFFAOYSA-N
XLogP-0.86
TPSA61.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride?
The IUPAC name of cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride (CID 172719983) is cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride.
What is the SMILES notation for cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride?
The canonical SMILES for cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride is [Cl-].c1ccc(OCc2cc(OCC[NH2+]C3CCCC3)no2)cc1.
What is the InChIKey of cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride?
The InChIKey is GJJBFPLJKOBCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.ClH/c1-2-8-15(9-3-1)21-13-16-12-17(19-22-16)20-11-10-18-14-6-4-5-7-14;/h1-3,8-9,12,14,18H,4-7,10-11,13H2;1H.
What are the key properties of cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride?
cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride has a molecular weight of 338.84 g/mol, XLogP of -0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride is sourced from PubChem (CID 172719983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).