2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide

C25H28N2O5 — CID 11546596

IUPAC2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C25H28N2O5/c1-3-31-25(28)23-22(18-7-5-4-6-8-18)20-10-9-19(17-21(20)24(23)26(2)29)32-16-13-27-11-14-30-15-12-27/h4-10,17H,3,11-16H2,1-2H3/b26-24+
InChIKeyIPMKXUPPEBQHQL-SHHOIMCASA-N
MW436.51 g/mol
LogP2.71
Rot. Bonds7

About 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide

2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide (PubChem CID 11546596) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
PubChem CID11546596
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C25H28N2O5/c1-3-31-25(28)23-22(18-7-5-4-6-8-18)20-10-9-19(17-21(20)24(23)26(2)29)32-16-13-27-11-14-30-15-12-27/h4-10,17H,3,11-16H2,1-2H3/b26-24+
InChIKeyIPMKXUPPEBQHQL-SHHOIMCASA-N
XLogP2.71
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide (CID 11546596) is 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide?
The InChIKey is IPMKXUPPEBQHQL-SHHOIMCASA-N. The full InChI is InChI=1S/C25H28N2O5/c1-3-31-25(28)23-22(18-7-5-4-6-8-18)20-10-9-19(17-21(20)24(23)26(2)29)32-16-13-27-11-14-30-15-12-27/h4-10,17H,3,11-16H2,1-2H3/b26-24+.
What are the key properties of 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide?
2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide has a molecular weight of 436.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide is sourced from PubChem (CID 11546596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).