1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine

C20H25N3O3 — CID 90874821

IUPAC1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCc2cnc(C(C)=NOC)cn2)c(C)c1
InChIInChI=1S/C20H25N3O3/c1-6-7-8-25-18-9-14(2)20(15(3)10-18)26-13-17-11-22-19(12-21-17)16(4)23-24-5/h6-7,9-12H,8,13H2,1-5H3/b7-6+,23-16?
InChIKeyISWMCVWXSSVQNG-CRMSXRDWSA-N
MW355.44 g/mol
LogP4.00
Rot. Bonds8

About 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine

1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine (PubChem CID 90874821) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine.

Molecular Properties

Compound Name1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine
PubChem CID90874821
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCc2cnc(C(C)=NOC)cn2)c(C)c1
InChIInChI=1S/C20H25N3O3/c1-6-7-8-25-18-9-14(2)20(15(3)10-18)26-13-17-11-22-19(12-21-17)16(4)23-24-5/h6-7,9-12H,8,13H2,1-5H3/b7-6+,23-16?
InChIKeyISWMCVWXSSVQNG-CRMSXRDWSA-N
XLogP4.00
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine
CID 22963017
(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-2-pyridinyl]-N-methoxyethanimine
CID 23379382
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-2-yl]-N-methoxyethanimine
CID 22962809
1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
CID 158938958
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine
CID 160976770
(E)-1-[2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-1,3-thiazol-4-yl]-N-methoxyethanimine
CID 23379243
(E)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]pyridazin-3-yl]-N-methoxyethanimine
CID 22963002
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567
1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine
CID 160806894
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine?
The IUPAC name of 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine (CID 90874821) is 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine.
What is the SMILES notation for 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine?
The canonical SMILES for 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCc2cnc(C(C)=NOC)cn2)c(C)c1.
What is the InChIKey of 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine?
The InChIKey is ISWMCVWXSSVQNG-CRMSXRDWSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-6-7-8-25-18-9-14(2)20(15(3)10-18)26-13-17-11-22-19(12-21-17)16(4)23-24-5/h6-7,9-12H,8,13H2,1-5H3/b7-6+,23-16?.
What are the key properties of 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine?
1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine has a molecular weight of 355.44 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine is sourced from PubChem (CID 90874821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).