N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide

C22H14BrCl2N3O2 — CID 4535332

IUPACN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)c2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C22H14BrCl2N3O2/c23-19-9-14(12-27-28-22(29)18-7-6-17(24)10-20(18)25)5-8-21(19)30-13-16-4-2-1-3-15(16)11-26/h1-10,12H,13H2,(H,28,29)
InChIKeyJTUBNGLDUZTUOK-UHFFFAOYSA-N
MW503.18 g/mol
LogP5.97
Rot. Bonds6

About N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide

N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide (PubChem CID 4535332) has the molecular formula C22H14BrCl2N3O2 and a molecular weight of 503.18 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide
PubChem CID4535332
Molecular FormulaC22H14BrCl2N3O2
Molecular Weight503.18 g/mol
Exact Mass500.96
IUPAC NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)c2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C22H14BrCl2N3O2/c23-19-9-14(12-27-28-22(29)18-7-6-17(24)10-20(18)25)5-8-21(19)30-13-16-4-2-1-3-15(16)11-26/h1-10,12H,13H2,(H,28,29)
InChIKeyJTUBNGLDUZTUOK-UHFFFAOYSA-N
XLogP5.97
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.18
LogP ≤ 55.97
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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Related Compounds

N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
CID 2336177
5-bromo-N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 126149177
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1363803
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397284
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3413947
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
CID 3668961
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4693550
N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 4223110
2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110338078
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide
CID 21380240
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 6065682
2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 17245276

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide?
The IUPAC name of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide (CID 4535332) is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide is N#Cc1ccccc1COc1ccc(C=NNC(=O)c2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide?
The InChIKey is JTUBNGLDUZTUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2N3O2/c23-19-9-14(12-27-28-22(29)18-7-6-17(24)10-20(18)25)5-8-21(19)30-13-16-4-2-1-3-15(16)11-26/h1-10,12H,13H2,(H,28,29).
What are the key properties of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide?
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide has a molecular weight of 503.18 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide is sourced from PubChem (CID 4535332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).