1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine

C19H20N4O6 — CID 3114434

IUPAC1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine
SMILESCCOc1ccc(/N=C(/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N2CCOCC2)cc1
InChIInChI=1S/C19H20N4O6/c1-2-29-18-5-3-15(4-6-18)20-19(21-7-9-28-10-8-21)14-11-16(22(24)25)13-17(12-14)23(26)27/h3-6,11-13H,2,7-10H2,1H3/b20-19-
InChIKeyVIJUZQJZVKCXBW-VXPUYCOJSA-N
MW400.39 g/mol
LogP3.31
Rot. Bonds6

About 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine

1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine (PubChem CID 3114434) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine.

Molecular Properties

Compound Name1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine
PubChem CID3114434
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine
SMILESCCOc1ccc(/N=C(/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N2CCOCC2)cc1
InChIInChI=1S/C19H20N4O6/c1-2-29-18-5-3-15(4-6-18)20-19(21-7-9-28-10-8-21)14-11-16(22(24)25)13-17(12-14)23(26)27/h3-6,11-13H,2,7-10H2,1H3/b20-19-
InChIKeyVIJUZQJZVKCXBW-VXPUYCOJSA-N
XLogP3.31
TPSA120.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine?
The IUPAC name of 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine (CID 3114434) is 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine.
What is the SMILES notation for 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine?
The canonical SMILES for 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine is CCOc1ccc(/N=C(/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N2CCOCC2)cc1.
What is the InChIKey of 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine?
The InChIKey is VIJUZQJZVKCXBW-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-2-29-18-5-3-15(4-6-18)20-19(21-7-9-28-10-8-21)14-11-16(22(24)25)13-17(12-14)23(26)27/h3-6,11-13H,2,7-10H2,1H3/b20-19-.
What are the key properties of 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine?
1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine has a molecular weight of 400.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dinitrophenyl)-N-(4-ethoxyphenyl)-1-morpholin-4-ylmethanimine is sourced from PubChem (CID 3114434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).