1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine

C23H22N2O2 — CID 126702798

IUPAC1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine
SMILESCOc1ccc(N2/C(=N/c3ccccc3)CC2c2ccccc2)cc1OC
InChIInChI=1S/C23H22N2O2/c1-26-21-14-13-19(15-22(21)27-2)25-20(17-9-5-3-6-10-17)16-23(25)24-18-11-7-4-8-12-18/h3-15,20H,16H2,1-2H3/b24-23+
InChIKeyYLPPWLBHINTHQI-WCWDXBQESA-N
MW358.44 g/mol
LogP5.39
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine

1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine (PubChem CID 126702798) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine
PubChem CID126702798
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine
SMILESCOc1ccc(N2/C(=N/c3ccccc3)CC2c2ccccc2)cc1OC
InChIInChI=1S/C23H22N2O2/c1-26-21-14-13-19(15-22(21)27-2)25-20(17-9-5-3-6-10-17)16-23(25)24-18-11-7-4-8-12-18/h3-15,20H,16H2,1-2H3/b24-23+
InChIKeyYLPPWLBHINTHQI-WCWDXBQESA-N
XLogP5.39
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.39
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-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine (CID 126702798) is 1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine is COc1ccc(N2/C(=N/c3ccccc3)CC2c2ccccc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine?
The InChIKey is YLPPWLBHINTHQI-WCWDXBQESA-N. The full InChI is InChI=1S/C23H22N2O2/c1-26-21-14-13-19(15-22(21)27-2)25-20(17-9-5-3-6-10-17)16-23(25)24-18-11-7-4-8-12-18/h3-15,20H,16H2,1-2H3/b24-23+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine?
1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine has a molecular weight of 358.44 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N,4-diphenylazetidin-2-imine is sourced from PubChem (CID 126702798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).