N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline

C20H16N2O2 — CID 5335108

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline
SMILESC(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O2/c1-3-7-17(8-4-1)22(18-9-5-2-6-10-18)21-14-16-11-12-19-20(13-16)24-15-23-19/h1-14H,15H2/b21-14+
InChIKeyAAYWZUWKFAOYGC-KGENOOAVSA-N
MW316.36 g/mol
LogP4.59
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline (PubChem CID 5335108) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline
PubChem CID5335108
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline
SMILESC(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O2/c1-3-7-17(8-4-1)22(18-9-5-2-6-10-18)21-14-16-11-12-19-20(13-16)24-15-23-19/h1-14H,15H2/b21-14+
InChIKeyAAYWZUWKFAOYGC-KGENOOAVSA-N
XLogP4.59
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline (CID 5335108) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline is C(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline?
The InChIKey is AAYWZUWKFAOYGC-KGENOOAVSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-3-7-17(8-4-1)22(18-9-5-2-6-10-18)21-14-16-11-12-19-20(13-16)24-15-23-19/h1-14H,15H2/b21-14+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline has a molecular weight of 316.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylaniline is sourced from PubChem (CID 5335108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).