1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine

C22H18N2O2 — CID 126702801

IUPAC1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine
SMILESc1ccc(/N=C2\CC(c3ccccc3)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N2O2/c1-3-7-16(8-4-1)19-14-22(23-17-9-5-2-6-10-17)24(19)18-11-12-20-21(13-18)26-15-25-20/h1-13,19H,14-15H2/b23-22+
InChIKeyXVEGCVBUDQWBKA-GHVJWSGMSA-N
MW342.40 g/mol
LogP5.10
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine

1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine (PubChem CID 126702801) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine
PubChem CID126702801
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine
SMILESc1ccc(/N=C2\CC(c3ccccc3)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N2O2/c1-3-7-16(8-4-1)19-14-22(23-17-9-5-2-6-10-17)24(19)18-11-12-20-21(13-18)26-15-25-20/h1-13,19H,14-15H2/b23-22+
InChIKeyXVEGCVBUDQWBKA-GHVJWSGMSA-N
XLogP5.10
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine (CID 126702801) is 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine is c1ccc(/N=C2\CC(c3ccccc3)N2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine?
The InChIKey is XVEGCVBUDQWBKA-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-3-7-16(8-4-1)19-14-22(23-17-9-5-2-6-10-17)24(19)18-11-12-20-21(13-18)26-15-25-20/h1-13,19H,14-15H2/b23-22+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine?
1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine has a molecular weight of 342.40 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N,4-diphenylazetidin-2-imine is sourced from PubChem (CID 126702801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).