azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone

C20H26N2O3 — CID 24793926

IUPACazocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESCc1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)cc1C
InChIInChI=1S/C20H26N2O3/c1-15-8-9-17(12-16(15)2)24-14-18-13-19(21-25-18)20(23)22-10-6-4-3-5-7-11-22/h8-9,12-13H,3-7,10-11,14H2,1-2H3
InChIKeyIXOVGEKVEPACOQ-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.28
Rot. Bonds4

About azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone

azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 24793926) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
PubChem CID24793926
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameazocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESCc1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)cc1C
InChIInChI=1S/C20H26N2O3/c1-15-8-9-17(12-16(15)2)24-14-18-13-19(21-25-18)20(23)22-10-6-4-3-5-7-11-22/h8-9,12-13H,3-7,10-11,14H2,1-2H3
InChIKeyIXOVGEKVEPACOQ-UHFFFAOYSA-N
XLogP4.28
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone (CID 24793926) is azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone is Cc1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)cc1C.
What is the InChIKey of azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is IXOVGEKVEPACOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-15-8-9-17(12-16(15)2)24-14-18-13-19(21-25-18)20(23)22-10-6-4-3-5-7-11-22/h8-9,12-13H,3-7,10-11,14H2,1-2H3.
What are the key properties of azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 342.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 24793926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).