2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide

C22H19BrN2O3 — CID 25237137

IUPAC2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1COc1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-27-21-12-11-16(13-17(21)15-28-18-7-3-2-4-8-18)14-24-25-22(26)19-9-5-6-10-20(19)23/h2-14H,15H2,1H3,(H,25,26)/b24-14-
InChIKeySTHICRRYVCQADC-OYKKKHCWSA-N
MW439.31 g/mol
LogP4.80
Rot. Bonds7

About 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide

2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide (PubChem CID 25237137) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
PubChem CID25237137
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1COc1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-27-21-12-11-16(13-17(21)15-28-18-7-3-2-4-8-18)14-24-25-22(26)19-9-5-6-10-20(19)23/h2-14H,15H2,1H3,(H,25,26)/b24-14-
InChIKeySTHICRRYVCQADC-OYKKKHCWSA-N
XLogP4.80
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide (CID 25237137) is 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide is COc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1COc1ccccc1.
What is the InChIKey of 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide?
The InChIKey is STHICRRYVCQADC-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-27-21-12-11-16(13-17(21)15-28-18-7-3-2-4-8-18)14-24-25-22(26)19-9-5-6-10-20(19)23/h2-14H,15H2,1H3,(H,25,26)/b24-14-.
What are the key properties of 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide has a molecular weight of 439.31 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 25237137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).