3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide

C22H19BrN2O2 — CID 5196695

IUPAC3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)NN=Cc2ccc(OCc3ccccc3)cc2)cc1Br
InChIInChI=1S/C22H19BrN2O2/c1-16-7-10-19(13-21(16)23)22(26)25-24-14-17-8-11-20(12-9-17)27-15-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,25,26)
InChIKeyCJAHJIATKNUVIC-UHFFFAOYSA-N
MW423.31 g/mol
LogP5.10
Rot. Bonds6

About 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide

3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide (PubChem CID 5196695) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
PubChem CID5196695
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)NN=Cc2ccc(OCc3ccccc3)cc2)cc1Br
InChIInChI=1S/C22H19BrN2O2/c1-16-7-10-19(13-21(16)23)22(26)25-24-14-17-8-11-20(12-9-17)27-15-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,25,26)
InChIKeyCJAHJIATKNUVIC-UHFFFAOYSA-N
XLogP5.10
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.10
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

3-chloro-4-methyl-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126061831
N-[(4-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932926
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658826
2-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 916420
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
N-[(3-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932966
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 6234024
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 4932922

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide (CID 5196695) is 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide is Cc1ccc(C(=O)NN=Cc2ccc(OCc3ccccc3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide?
The InChIKey is CJAHJIATKNUVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2/c1-16-7-10-19(13-21(16)23)22(26)25-24-14-17-8-11-20(12-9-17)27-15-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,25,26).
What are the key properties of 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide?
3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide has a molecular weight of 423.31 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 5196695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).