3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile

C19H18N2O3 — CID 118524788

IUPAC3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile
SMILESN#CN1CC(OCc2ccc(-c3ccc4c(c3)OCCO4)cc2)C1
InChIInChI=1S/C19H18N2O3/c20-13-21-10-17(11-21)24-12-14-1-3-15(4-2-14)16-5-6-18-19(9-16)23-8-7-22-18/h1-6,9,17H,7-8,10-12H2
InChIKeyGDQRDECPLYKMNW-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.81
Rot. Bonds4

About 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile

3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile (PubChem CID 118524788) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile
PubChem CID118524788
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile
SMILESN#CN1CC(OCc2ccc(-c3ccc4c(c3)OCCO4)cc2)C1
InChIInChI=1S/C19H18N2O3/c20-13-21-10-17(11-21)24-12-14-1-3-15(4-2-14)16-5-6-18-19(9-16)23-8-7-22-18/h1-6,9,17H,7-8,10-12H2
InChIKeyGDQRDECPLYKMNW-UHFFFAOYSA-N
XLogP2.81
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.81
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-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile?
The IUPAC name of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile (CID 118524788) is 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile is N#CN1CC(OCc2ccc(-c3ccc4c(c3)OCCO4)cc2)C1.
What is the InChIKey of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile?
The InChIKey is GDQRDECPLYKMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c20-13-21-10-17(11-21)24-12-14-1-3-15(4-2-14)16-5-6-18-19(9-16)23-8-7-22-18/h1-6,9,17H,7-8,10-12H2.
What are the key properties of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile?
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile has a molecular weight of 322.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]azetidine-1-carbonitrile is sourced from PubChem (CID 118524788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).