N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C24H16BrN3O3 — CID 3413947

IUPACN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)c2cc3ccccc3o2)cc1Br
InChIInChI=1S/C24H16BrN3O3/c25-20-11-16(9-10-22(20)30-15-19-7-2-1-6-18(19)13-26)14-27-28-24(29)23-12-17-5-3-4-8-21(17)31-23/h1-12,14H,15H2,(H,28,29)
InChIKeyRIOSJCZBQUBJHU-UHFFFAOYSA-N
MW474.31 g/mol
LogP5.41
Rot. Bonds6

About N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 3413947) has the molecular formula C24H16BrN3O3 and a molecular weight of 474.31 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID3413947
Molecular FormulaC24H16BrN3O3
Molecular Weight474.31 g/mol
Exact Mass473.04
IUPAC NameN-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)c2cc3ccccc3o2)cc1Br
InChIInChI=1S/C24H16BrN3O3/c25-20-11-16(9-10-22(20)30-15-19-7-2-1-6-18(19)13-26)14-27-28-24(29)23-12-17-5-3-4-8-21(17)31-23/h1-12,14H,15H2,(H,28,29)
InChIKeyRIOSJCZBQUBJHU-UHFFFAOYSA-N
XLogP5.41
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 55.41
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

N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1018695
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]-3-chlorobenzamide
CID 2336177
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-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397284
N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 5128886
N-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3269861
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
CID 3668961
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023954
5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376301
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridine-2-carboxamide
CID 21380240

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 3413947) is N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is N#Cc1ccccc1COc1ccc(C=NNC(=O)c2cc3ccccc3o2)cc1Br.
What is the InChIKey of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is RIOSJCZBQUBJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O3/c25-20-11-16(9-10-22(20)30-15-19-7-2-1-6-18(19)13-26)14-27-28-24(29)23-12-17-5-3-4-8-21(17)31-23/h1-12,14H,15H2,(H,28,29).
What are the key properties of N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 474.31 g/mol, XLogP of 5.41, 6 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]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3413947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).