3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile

C18H18N2O2 — CID 118524842

IUPAC3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile
SMILESCOc1ccc(-c2ccc(COC3CN(C#N)C3)cc2)cc1
InChIInChI=1S/C18H18N2O2/c1-21-17-8-6-16(7-9-17)15-4-2-14(3-5-15)12-22-18-10-20(11-18)13-19/h2-9,18H,10-12H2,1H3
InChIKeyDCCQMTHMEZQXFB-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.04
Rot. Bonds5

About 3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile

3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile (PubChem CID 118524842) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile
PubChem CID118524842
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile
SMILESCOc1ccc(-c2ccc(COC3CN(C#N)C3)cc2)cc1
InChIInChI=1S/C18H18N2O2/c1-21-17-8-6-16(7-9-17)15-4-2-14(3-5-15)12-22-18-10-20(11-18)13-19/h2-9,18H,10-12H2,1H3
InChIKeyDCCQMTHMEZQXFB-UHFFFAOYSA-N
XLogP3.04
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile?
The IUPAC name of 3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile (CID 118524842) is 3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile is COc1ccc(-c2ccc(COC3CN(C#N)C3)cc2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile?
The InChIKey is DCCQMTHMEZQXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-21-17-8-6-16(7-9-17)15-4-2-14(3-5-15)12-22-18-10-20(11-18)13-19/h2-9,18H,10-12H2,1H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile?
3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)phenyl]methoxy]azetidine-1-carbonitrile is sourced from PubChem (CID 118524842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).