3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile

C24H20N2O3 — CID 118524832

IUPAC3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile
SMILESN#CN1CC(OCc2ccc(-c3ccc4c(c3)OCO4)cc2)(c2ccccc2)C1
InChIInChI=1S/C24H20N2O3/c25-16-26-14-24(15-26,21-4-2-1-3-5-21)29-13-18-6-8-19(9-7-18)20-10-11-22-23(12-20)28-17-27-22/h1-12H,13-15,17H2
InChIKeyZXODXOZCUBULBX-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.29
Rot. Bonds5

About 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile

3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile (PubChem CID 118524832) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile
PubChem CID118524832
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile
SMILESN#CN1CC(OCc2ccc(-c3ccc4c(c3)OCO4)cc2)(c2ccccc2)C1
InChIInChI=1S/C24H20N2O3/c25-16-26-14-24(15-26,21-4-2-1-3-5-21)29-13-18-6-8-19(9-7-18)20-10-11-22-23(12-20)28-17-27-22/h1-12H,13-15,17H2
InChIKeyZXODXOZCUBULBX-UHFFFAOYSA-N
XLogP4.29
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.29
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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Related Compounds

CID 3086618
CID 3086618
CID 118524802
CID 118524802
CID 118524857
CID 118524857
CID 1119870
CID 1119870
CID 1119877
CID 1119877
CID 56657939
CID 56657939
CID 6602735
CID 6602735
CID 124431
CID 124431
CID 10151575
CID 10151575
CID 127037093
CID 127037093
CID 118524788
CID 118524788
CID 666771
CID 666771

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile (CID 118524832) is 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile is N#CN1CC(OCc2ccc(-c3ccc4c(c3)OCO4)cc2)(c2ccccc2)C1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
The InChIKey is ZXODXOZCUBULBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3/c25-16-26-14-24(15-26,21-4-2-1-3-5-21)29-13-18-6-8-19(9-7-18)20-10-11-22-23(12-20)28-17-27-22/h1-12H,13-15,17H2.
What are the key properties of 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile has a molecular weight of 384.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile is sourced from PubChem (CID 118524832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).