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

C22H15BrClN3O2 — CID 2336177

IUPACN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C22H15BrClN3O2/c23-20-10-15(13-26-27-22(28)16-6-3-7-19(24)11-16)8-9-21(20)29-14-18-5-2-1-4-17(18)12-25/h1-11,13H,14H2,(H,27,28)
InChIKeyZNKIHAZTCPYRME-UHFFFAOYSA-N
MW468.74 g/mol
LogP5.32
Rot. Bonds6

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

N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide (PubChem CID 2336177) has the molecular formula C22H15BrClN3O2 and a molecular weight of 468.74 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
PubChem CID2336177
Molecular FormulaC22H15BrClN3O2
Molecular Weight468.74 g/mol
Exact Mass467.00
IUPAC NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C22H15BrClN3O2/c23-20-10-15(13-26-27-22(28)16-6-3-7-19(24)11-16)8-9-21(20)29-14-18-5-2-1-4-17(18)12-25/h1-11,13H,14H2,(H,27,28)
InChIKeyZNKIHAZTCPYRME-UHFFFAOYSA-N
XLogP5.32
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 55.32
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]-2,4-dichlorobenzamide
CID 4535332
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1363803
5-bromo-N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 126149177
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397284
N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 4223110
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-[(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
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126371203
N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
CID 6293300
3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 94851424

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide?
The IUPAC name of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide (CID 2336177) is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide.
What is the SMILES notation for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide?
The canonical SMILES for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide is N#Cc1ccccc1COc1ccc(C=NNC(=O)c2cccc(Cl)c2)cc1Br.
What is the InChIKey of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide?
The InChIKey is ZNKIHAZTCPYRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN3O2/c23-20-10-15(13-26-27-22(28)16-6-3-7-19(24)11-16)8-9-21(20)29-14-18-5-2-1-4-17(18)12-25/h1-11,13H,14H2,(H,27,28).
What are the key properties of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide?
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide has a molecular weight of 468.74 g/mol, XLogP of 5.32, 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]-3-chlorobenzamide is sourced from PubChem (CID 2336177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).