N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine

C20H23NO3 — CID 126110552

IUPACN-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
SMILESCCOc1cc2c(cc1/C=N/c1ccc(C(C)(C)C)cc1)OCO2
InChIInChI=1S/C20H23NO3/c1-5-22-17-11-19-18(23-13-24-19)10-14(17)12-21-16-8-6-15(7-9-16)20(2,3)4/h6-12H,5,13H2,1-4H3/b21-12+
InChIKeyGPULWRQTSMWWBF-CIAFOILYSA-N
MW325.41 g/mol
LogP4.86
Rot. Bonds4

About N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine

N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine (PubChem CID 126110552) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
PubChem CID126110552
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC NameN-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
SMILESCCOc1cc2c(cc1/C=N/c1ccc(C(C)(C)C)cc1)OCO2
InChIInChI=1S/C20H23NO3/c1-5-22-17-11-19-18(23-13-24-19)10-14(17)12-21-16-8-6-15(7-9-16)20(2,3)4/h6-12H,5,13H2,1-4H3/b21-12+
InChIKeyGPULWRQTSMWWBF-CIAFOILYSA-N
XLogP4.86
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline
CID 126103096
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 126111414
N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126102016
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
CID 126106200
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 126106659
1-(2,4-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 600803
methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate
CID 126101193
(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413787
1-(2-ethoxyphenyl)-N-(4-methoxyphenyl)methanimine
CID 693656
2-(4-chlorophenoxy)-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126108927

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine (CID 126110552) is N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine is CCOc1cc2c(cc1/C=N/c1ccc(C(C)(C)C)cc1)OCO2.
What is the InChIKey of N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is GPULWRQTSMWWBF-CIAFOILYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-5-22-17-11-19-18(23-13-24-19)10-14(17)12-21-16-8-6-15(7-9-16)20(2,3)4/h6-12H,5,13H2,1-4H3/b21-12+.
What are the key properties of N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine?
N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 325.41 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 126110552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).