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

C23H17Br2N3O3 — CID 3668961

IUPACN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)COc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C23H17Br2N3O3/c24-19-6-8-20(9-7-19)30-15-23(29)28-27-13-16-5-10-22(21(25)11-16)31-14-18-4-2-1-3-17(18)12-26/h1-11,13H,14-15H2,(H,28,29)
InChIKeyIITGPVIKDVJBIL-UHFFFAOYSA-N
MW543.22 g/mol
LogP5.19
Rot. Bonds8

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

N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide (PubChem CID 3668961) has the molecular formula C23H17Br2N3O3 and a molecular weight of 543.22 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
PubChem CID3668961
Molecular FormulaC23H17Br2N3O3
Molecular Weight543.22 g/mol
Exact Mass540.96
IUPAC NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)COc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C23H17Br2N3O3/c24-19-6-8-20(9-7-19)30-15-23(29)28-27-13-16-5-10-22(21(25)11-16)31-14-18-4-2-1-3-17(18)12-26/h1-11,13H,14-15H2,(H,28,29)
InChIKeyIITGPVIKDVJBIL-UHFFFAOYSA-N
XLogP5.19
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.22
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
CID 2336177
2-(4-bromophenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19169684
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1363803
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide
CID 4535332
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3413947
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide
CID 21380240
N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126365396
N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 4223110
2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29147479
2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 3996217

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide?
The IUPAC name of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide (CID 3668961) is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide.
What is the SMILES notation for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide?
The canonical SMILES for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide is N#Cc1ccccc1COc1ccc(C=NNC(=O)COc2ccc(Br)cc2)cc1Br.
What is the InChIKey of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide?
The InChIKey is IITGPVIKDVJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N3O3/c24-19-6-8-20(9-7-19)30-15-23(29)28-27-13-16-5-10-22(21(25)11-16)31-14-18-4-2-1-3-17(18)12-26/h1-11,13H,14-15H2,(H,28,29).
What are the key properties of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide?
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide has a molecular weight of 543.22 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide is sourced from PubChem (CID 3668961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).