ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate

C16H22BrN3O3 — CID 6379996

IUPACethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate
SMILESCCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CC(C)OC(C)C1
InChIInChI=1S/C16H22BrN3O3/c1-4-22-16(21)15(20-9-11(2)23-12(3)10-20)19-18-14-7-5-13(17)6-8-14/h5-8,11-12,18H,4,9-10H2,1-3H3/b19-15+
InChIKeyFGSVPZVFUKLJGG-XDJHFCHBSA-N
MW384.27 g/mol
LogP2.85
Rot. Bonds3

About ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate

ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate (PubChem CID 6379996) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate
PubChem CID6379996
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nameethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate
SMILESCCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CC(C)OC(C)C1
InChIInChI=1S/C16H22BrN3O3/c1-4-22-16(21)15(20-9-11(2)23-12(3)10-20)19-18-14-7-5-13(17)6-8-14/h5-8,11-12,18H,4,9-10H2,1-3H3/b19-15+
InChIKeyFGSVPZVFUKLJGG-XDJHFCHBSA-N
XLogP2.85
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate?
The IUPAC name of ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate (CID 6379996) is ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate.
What is the SMILES notation for ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate?
The canonical SMILES for ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate is CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CC(C)OC(C)C1.
What is the InChIKey of ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate?
The InChIKey is FGSVPZVFUKLJGG-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-4-22-16(21)15(20-9-11(2)23-12(3)10-20)19-18-14-7-5-13(17)6-8-14/h5-8,11-12,18H,4,9-10H2,1-3H3/b19-15+.
What are the key properties of ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate?
ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate has a molecular weight of 384.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate is sourced from PubChem (CID 6379996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).