3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile

C22H21N3O2 — CID 118524735

IUPAC3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile
SMILESCc1noc(C)c1-c1ccc(C(OC2CN(C#N)C2)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O2/c1-15-21(16(2)27-24-15)17-8-10-19(11-9-17)22(18-6-4-3-5-7-18)26-20-12-25(13-20)14-23/h3-11,20,22H,12-13H2,1-2H3
InChIKeyDHHUNVRMAMDGFY-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.23
Rot. Bonds5

About 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile

3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile (PubChem CID 118524735) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile
PubChem CID118524735
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile
SMILESCc1noc(C)c1-c1ccc(C(OC2CN(C#N)C2)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O2/c1-15-21(16(2)27-24-15)17-8-10-19(11-9-17)22(18-6-4-3-5-7-18)26-20-12-25(13-20)14-23/h3-11,20,22H,12-13H2,1-2H3
InChIKeyDHHUNVRMAMDGFY-UHFFFAOYSA-N
XLogP4.23
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile?
The IUPAC name of 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile (CID 118524735) is 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile is Cc1noc(C)c1-c1ccc(C(OC2CN(C#N)C2)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile?
The InChIKey is DHHUNVRMAMDGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-15-21(16(2)27-24-15)17-8-10-19(11-9-17)22(18-6-4-3-5-7-18)26-20-12-25(13-20)14-23/h3-11,20,22H,12-13H2,1-2H3.
What are the key properties of 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile?
3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile is sourced from PubChem (CID 118524735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).