4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline

C22H20N2O3 — CID 126103096

IUPAC4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline
SMILESCCOc1cc2c(cc1/C=N/c1ccc(Nc3ccccc3)cc1)OCO2
InChIInChI=1S/C22H20N2O3/c1-2-25-20-13-22-21(26-15-27-22)12-16(20)14-23-17-8-10-19(11-9-17)24-18-6-4-3-5-7-18/h3-14,24H,2,15H2,1H3/b23-14+
InChIKeyGOFFDOPNWQUTNJ-OEAKJJBVSA-N
MW360.41 g/mol
LogP5.31
Rot. Bonds6

About 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline

4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline (PubChem CID 126103096) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline.

Molecular Properties

Compound Name4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline
PubChem CID126103096
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline
SMILESCCOc1cc2c(cc1/C=N/c1ccc(Nc3ccccc3)cc1)OCO2
InChIInChI=1S/C22H20N2O3/c1-2-25-20-13-22-21(26-15-27-22)12-16(20)14-23-17-8-10-19(11-9-17)24-18-6-4-3-5-7-18/h3-14,24H,2,15H2,1H3/b23-14+
InChIKeyGOFFDOPNWQUTNJ-OEAKJJBVSA-N
XLogP5.31
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-naphthalen-2-ylmethanimine
CID 126111239
N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126110552
2-[(4-anilinophenyl)iminomethyl]-6-ethoxyphenol
CID 135774329
N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126102016
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 126111414
1-(2-ethoxyphenyl)-N-phenylmethanimine
CID 961492
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate
CID 126101193
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4661039
4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
CID 126106200
(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
CID 126108559
1-(2-ethoxyphenyl)-N-(4-methoxyphenyl)methanimine
CID 693656

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline?
The IUPAC name of 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline (CID 126103096) is 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline.
What is the SMILES notation for 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline?
The canonical SMILES for 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline is CCOc1cc2c(cc1/C=N/c1ccc(Nc3ccccc3)cc1)OCO2.
What is the InChIKey of 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline?
The InChIKey is GOFFDOPNWQUTNJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-2-25-20-13-22-21(26-15-27-22)12-16(20)14-23-17-8-10-19(11-9-17)24-18-6-4-3-5-7-18/h3-14,24H,2,15H2,1H3/b23-14+.
What are the key properties of 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline?
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline has a molecular weight of 360.41 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline is sourced from PubChem (CID 126103096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).