3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide

C13H16BrN3O2 — CID 164617817

IUPAC3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cccc(Br)c1)N1CCOCC1
InChIInChI=1S/C13H16BrN3O2/c1-10(17-5-7-19-8-6-17)15-16-13(18)11-3-2-4-12(14)9-11/h2-4,9H,5-8H2,1H3,(H,16,18)/b15-10+
InChIKeyOQRXNBGJOPBSEK-XNTDXEJSSA-N
MW326.19 g/mol
LogP1.84
Rot. Bonds2

About 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide

3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide (PubChem CID 164617817) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide
PubChem CID164617817
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cccc(Br)c1)N1CCOCC1
InChIInChI=1S/C13H16BrN3O2/c1-10(17-5-7-19-8-6-17)15-16-13(18)11-3-2-4-12(14)9-11/h2-4,9H,5-8H2,1H3,(H,16,18)/b15-10+
InChIKeyOQRXNBGJOPBSEK-XNTDXEJSSA-N
XLogP1.84
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide (CID 164617817) is 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide is C/C(=N\NC(=O)c1cccc(Br)c1)N1CCOCC1.
What is the InChIKey of 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide?
The InChIKey is OQRXNBGJOPBSEK-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-10(17-5-7-19-8-6-17)15-16-13(18)11-3-2-4-12(14)9-11/h2-4,9H,5-8H2,1H3,(H,16,18)/b15-10+.
What are the key properties of 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide?
3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide has a molecular weight of 326.19 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-1-morpholin-4-ylethylideneamino]benzamide is sourced from PubChem (CID 164617817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).