2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

C21H16BrClN2O2 — CID 17245419

IUPAC2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccccc1Br
InChIInChI=1S/C21H16BrClN2O2/c22-20-7-2-1-6-19(20)21(26)25-24-13-15-8-10-18(11-9-15)27-14-16-4-3-5-17(23)12-16/h1-13H,14H2,(H,25,26)/b24-13+
InChIKeyZHZHQSDUDGDESM-ZMOGYAJESA-N
MW443.73 g/mol
LogP5.45
Rot. Bonds6

About 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 17245419) has the molecular formula C21H16BrClN2O2 and a molecular weight of 443.73 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID17245419
Molecular FormulaC21H16BrClN2O2
Molecular Weight443.73 g/mol
Exact Mass442.01
IUPAC Name2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccccc1Br
InChIInChI=1S/C21H16BrClN2O2/c22-20-7-2-1-6-19(20)21(26)25-24-13-15-8-10-18(11-9-15)27-14-16-4-3-5-17(23)12-16/h1-13H,14H2,(H,25,26)/b24-13+
InChIKeyZHZHQSDUDGDESM-ZMOGYAJESA-N
XLogP5.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.73
LogP ≤ 55.45
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

N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 94838632
2-bromo-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 6899012
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 1274166
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246369
2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245239
2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29147164
2-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339708
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5165137
2-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 916420
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 17245419) is 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is ZHZHQSDUDGDESM-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H16BrClN2O2/c22-20-7-2-1-6-19(20)21(26)25-24-13-15-8-10-18(11-9-15)27-14-16-4-3-5-17(23)12-16/h1-13H,14H2,(H,25,26)/b24-13+.
What are the key properties of 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 443.73 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 17245419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).