2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide

C22H18BrClN2O2 — CID 29147130

IUPAC2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(COc2ccc(Cl)cc2/C=N\NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H18BrClN2O2/c1-15-6-8-16(9-7-15)14-28-21-11-10-18(24)12-17(21)13-25-26-22(27)19-4-2-3-5-20(19)23/h2-13H,14H2,1H3,(H,26,27)/b25-13-
InChIKeyNMSKXLGBMLAZJT-MXAYSNPKSA-N
MW457.76 g/mol
LogP5.75
Rot. Bonds6

About 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide

2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 29147130) has the molecular formula C22H18BrClN2O2 and a molecular weight of 457.76 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID29147130
Molecular FormulaC22H18BrClN2O2
Molecular Weight457.76 g/mol
Exact Mass456.02
IUPAC Name2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(COc2ccc(Cl)cc2/C=N\NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H18BrClN2O2/c1-15-6-8-16(9-7-15)14-28-21-11-10-18(24)12-17(21)13-25-26-22(27)19-4-2-3-5-20(19)23/h2-13H,14H2,1H3,(H,26,27)/b25-13-
InChIKeyNMSKXLGBMLAZJT-MXAYSNPKSA-N
XLogP5.75
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.76
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245410
N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19061054
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315344
N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818805
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366
2-bromo-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245231
2-chloro-4-methyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126060012
2-bromo-N-[(5-chloro-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 139301919
2-[(4-bromophenyl)methoxy]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 97413810
2-[(4-bromophenyl)methoxy]-N-[(2,4-dichlorophenyl)methylideneamino]benzamide
CID 71960142
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3848521
2-bromo-N-[1-[2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3450201

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide (CID 29147130) is 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide is Cc1ccc(COc2ccc(Cl)cc2/C=N\NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is NMSKXLGBMLAZJT-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H18BrClN2O2/c1-15-6-8-16(9-7-15)14-28-21-11-10-18(24)12-17(21)13-25-26-22(27)19-4-2-3-5-20(19)23/h2-13H,14H2,1H3,(H,26,27)/b25-13-.
What are the key properties of 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 457.76 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 29147130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).